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Bleomycinamide, N1-[3-[(4-Aminobutyl)Amino]Propyl]-, Hydrochloride (1:?)
CAS: 55658-47-4 | C57H90ClN19O21S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55658-47-4
Molecular Formula:
C57H90ClN19O21S2
Molecular Mass:
1477.05 g/mol
Names and Synonyms:
Bleomycinamide, N1-[3-[(4-Aminobutyl)Amino]Propyl]-, Hydrochloride (1:?)
Bleomycinamide, N1-[3-[(4-aminobutyl)amino]propyl]-, hydrochloride (1:?)
Bleomycinamide, N1-[3-[(4-aminobutyl)amino]propyl]-, hydrochloride
Bleomycin A5 hydrochloride
Identifiers:
SMILES:
Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCCNCCCCN)cs3)cs2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N.Cl
InChI:
InChI=1S/C57H89N19O21S2.ClH/c1-22-35(73-48(76-46(22)61)27(14-33(60)80)68-15-26(59)47(62)86)52(90)75-37(43(28-16-65-21-69-28)95-56-45(41(84)39(82)31(17-77)94-56)96-55-42(85)44(97-57(63)92)40(83)32(18-78)93-55)53(91)70-24(3)38(81)23(2)49(87)74-36(25(4)79)51(89)67-13-8-34-71-30(20-98-34)54-72-29(19-99-54)50(88)66-12-7-11-64-10-6-5-9-58;/h16,19-21,23-27,31-32,36-45,55-56,64,68,77-79,81-85H,5-15,17-18,58-59H2,1-4H3,(H2,60,80)(H2,62,86)(H2,63,92)(H,65,69)(H,66,88)(H,67,89)(H,70,91)(H,74,87)(H,75,90)(H2,61,73,76);1H/t23-,24+,25+,26-,27-,31-,32+,36-,37-,38-,39+,40+,41-,42-,43-,44-,45-,55-,56-;/m0./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1477.05 g/mol | CAS Common Chemistry |
| 1477.0460000000014 g/mol | RDKit | |
| 1475.56886058 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC1C(O)C(OC(CO)C1O)OC2C(OC(C3=CN=CN3)C(NC(=O)C4=NC(=NC(N)=C4C)C(NCC(N)C(=O)N)CC(=O)N)C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNCCCCN)C(O)C)C)OC(CO)C(O)C2O)N | CAS Common Chemistry |
| InChI | InChI=1S/C57H89N19O21S2.ClH/c1-22-35(73-48(76-46(22)61)27(14-33(60)80)68-15-26(59)47(62)86)52(90)75-37(43(28-16-65-21-69-28)95-56-45(41(84)39(82)31(17-77)94-56)96-55-42(85)44(97-57(63)92)40(83)32(18-78)93-55)53(91)70-24(3)38(81)23(2)49(87)74-36(25(4)79)51(89)67-13-8-34-71-30(20-98-34)54-72-29(19-99-54)50(88)66-12-7-11-64-10-6-5-9-58;/h16,19-21,23-27,31-32,36-45,55-56,64,68,77-79,81-85H,5-15,17-18,58-59H2,1-4H3,(H2,60,80)(H2,62,86)(H2,63,92)(H,65,69)(H,66,88)(H,67,89)(H,70,91)(H,74,87)(H,75,90)(H2,61,73,76);1H/t23-,24+,25+,26-,27-,31-,32+,36-,37-,38-,39+,40+,41-,42-,43-,44-,45-,55-,56-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NRVKJXFKQWUKCB-GIIHLZIVSA-N | CAS Common Chemistry |
| Name | Bleomycinamide, N1-[3-[(4-aminobutyl)amino]propyl]-, hydrochloride (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 100 | RDKit |
| Hydrogen Bond Acceptors | 32 | RDKit |
| Hydrogen Bond Donors | 26 | RDKit |
| Rotatable Bonds | 39 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 686.2700000000003 Ų | RDKit |
| LogP | -1.8163000000000022 | RDKit |
| Molar Refractivity | 363.3582000000007 | RDKit |
