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Molecule
Dalbavancin
CAS: 171500-79-1 · C88H100Cl2N10O28
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 171500-79-1
- Molecular Formula
- C88H100Cl2N10O28
- Molecular Mass
- 1816.72 g/mol
Identifiers
CAS Registry Number
171500-79-1
SMILES
CN[C@H]1C(O)=N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3N=C(O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3N=C(O)[C@H](N=C(O)[C@@H]4N=C(O)[C@@H](N=C2O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@@H](C(O)=NCCCN(C)C)N=C3O
InChI Key
KGPGQDLTDHGEGT-SZUNQUCBSA-N
InChI
InChI=1S/C88H100Cl2N10O28/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39/h15-24,28-36,38,51,60,64-76,78,87-88,91,101-105,107-112H,6-14,25-27,37H2,1-5H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121)/t51-,60-,64-,65-,66-,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+/m1/s1
Names and Synonyms
- Dalbavancin Synonym
- Ristomycin A aglycone, 5,31-dichloro-38-de(methoxycarbonyl)-7-demethyl-19-deoxy-56-O-[2-deoxy-2-[(10-methyl-1-oxoundecyl)amino]-β-D-glucopyranuronosyl]-38-[[[3-(dimethylamino)propyl]amino]carbonyl]-42-O-α-D-mannopyranosyl-N15-methyl- Synonym
- 5,31-Dichloro-38-de(methoxycarbonyl)-7-demethyl-19-deoxy-56-O-[2-deoxy-2-[(10-methyl-1-oxoundecyl)amino]-β-D-glucopyranuronosyl]-38-[[[3-(dimethylamino)propyl]amino]carbonyl]-42-O-α-D-mannopyranosyl-N15-methylristomycin A aglycone Synonym
- Dalbavancin Synonym
- Dalbavancin B0 Synonym
- BI 397 Synonym
- VER 001 Synonym
- MDL 63397 Synonym
- A-A 1 Synonym
- Dalvance Synonym
- B 7011 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1816.72 g/mol | CAS Common Chemistry |
| 1816.716 g/mol | RDKit | |
| 1816.71 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1OC(OC2=C3OC4=CC=C(C=C4)CC5NC(=O)C(NC)C6=CC=C(O)C(OC7=CC(O)=C(Cl)C(=C7)C(NC5=O)C(=O)NC8C(=O)NC9C(=O)NC(C(=O)NC(C(=O)NCCCN(C)C)C%10=CC(O)=CC(OC%11OC(CO)C(O)C(O)C%11O)=C%10C%12=CC9=CC=C%12O)C(O)C%13=CC=C(OC2=CC8=C3)C(Cl)=C%13)=C6)C(NC(=O)CCCCCCCCC(C)C)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C88H100Cl2N10O28/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39/h15-24,28-36,38,51,60,64-76,78,87-88,91,101-105,107-112H,6-14,25-27,37H2,1-5H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121)/t51-,60-,64-,65-,66-,67+,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KGPGQDLTDHGEGT-SZUNQUCBSA-N | CAS Common Chemistry |
| Name | Dalbavancin | CAS Common Chemistry |
| Heavy Atom Count | 128 | RDKit |
| Hydrogen Bond Acceptors | 29 | RDKit |
| Hydrogen Bond Donors | 21 | RDKit |
| Rotatable Bonds | 22 | RDKit |
| Aromatic Ring Count | 7 | RDKit |
| Topological Polar Surface Area | 600.4300000000003 Ų | RDKit |
| 600.43 Ų | RDKit | |
| 600.2 Ų | chempirical lib | |
| LogP | 10.890399999999993 | RDKit |
| 10.8904 | RDKit | |
| 10.62 | chempirical lib | |
| Molar Refractivity | 467.43770000000114 cm³/mol | RDKit |
| Ring Count | 15 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4205 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 1814.608557919999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 1816.72 g/mol. Edit any field — others recompute live.
