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Molecule

Oritavancin

CAS: 171099-57-3 · C86H97Cl3N10O26

2D Structure

3D Structure

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Basic Information

CAS Registry Number
171099-57-3
Molecular Formula
C86H97Cl3N10O26
Molecular Mass
1793.13 g/mol

Identifiers

CAS Registry Number

171099-57-3

SMILES

CN[C@H](CC(C)C)C(O)=N[C@H]1C(O)=N[C@@H](CC(=N)O)C(O)=N[C@H]2C(O)=N[C@H]3C(O)=N[C@H](C(O)=N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

InChI Key

VHFGEBVPHAGQPI-LXKZPTCJSA-N

InChI

InChI=1S/C86H97Cl3N10O26/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117)/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66-,67+,68-,69+,70+,71-,72+,74+,75-,76-,84-,85-,86-/m0/s1

Names and Synonyms

  • Oritavancin Common Name
  • Vancomycin, 22-O-(3-amino-2,3,6-trideoxy-3-C-methyl-α-L-arabino-hexopyranosyl)-N3′′-[(4′-chloro[1,1′-biphenyl]-4-yl)methyl]-, (4′′R)- Synonym
  • LY 333328 Synonym
  • Oritavancin Synonym
  • Orbactiv Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 1793.13 g/mol CAS Common Chemistry
1793.125 g/mol RDKit
1793.116 g/mol chempirical lib
Canonical SMILES O=C(O)C1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C(NC(=O)C(NC(=O)C(NC)CC(C)C)C(O)C4=CC=C(OC=5C=C3C=C(OC6=CC=C(C=C6Cl)C2OC7OC(C)C(O)C(N)(C)C7)C5OC8OC(CO)C(O)C(O)C8OC9OC(C)C(O)C(NCC%10=CC=C(C=C%10)C%11=CC=C(Cl)C=C%11)(C)C9)C(Cl)=C4)CC(=O)N)C%12=CC=C(O)C(=C%12)C%13=C(O)C=C(O)C=C%131 CAS Common Chemistry
InChI InChI=1S/C86H97Cl3N10O26/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117)/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66-,67+,68-,69+,70+,71-,72+,74+,75-,76-,84-,85-,86-/m0/s1 CAS Common Chemistry
InChI Key InChIKey=VHFGEBVPHAGQPI-LXKZPTCJSA-N CAS Common Chemistry
Name Oritavancin CAS Common Chemistry
Heavy Atom Count 125 RDKit
Hydrogen Bond Acceptors 28 RDKit
Hydrogen Bond Donors 21 RDKit
Rotatable Bonds 19 RDKit
Aromatic Ring Count 7 RDKit
Topological Polar Surface Area 582.9100000000002 Ų RDKit
582.91 Ų RDKit
571.06 Ų chempirical lib
LogP 10.586969999999999 RDKit
10.587 RDKit
11.29 chempirical lib
Molar Refractivity 457.93710000000124 cm³/mol RDKit
Ring Count 15 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.4186 RDKit
0.42 chempirical lib
Exact Mass 1790.5641062639993 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

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 = 1793.13 g/mol. Edit any field — others recompute live.

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