1-azidobutane;(2S)-2-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol

C35H68N6O4 — CID 90910658

About 1-azidobutane;(2S)-2-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol

1-azidobutane;(2S)-2-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol (PubChem CID 90910658) has the molecular formula C35H68N6O4 and a molecular weight of 636.97 g/mol. Its IUPAC name is 1-azidobutane;(2S)-2-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol.

Molecular Properties

• Compound Name: 1-azidobutane;(2S)-2-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
• PubChem CID: 90910658
• Molecular Formula: C35H68N6O4
• Molecular Weight: 636.97 g/mol
• Exact Mass: 636.53
• IUPAC Name: 1-azidobutane;(2S)-2-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
• SMILES: CCCCN=[N+]=[N-].C[C@H](CO)[C@H]1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C
• InChI: InChI=1S/C31H59N3O4.C4H9N3/c1-21(20-35)24-7-8-25-29-26(19-28(31(24,25)3)38-16-6-13-34)30(2)10-9-23(36-14-4-11-32)17-22(30)18-27(29)37-15-5-12-33;1-2-3-4-6-7-5/h21-29,35H,4-20,32-34H2,1-3H3;2-4H2,1H3/t21-,22?,23-,24-,25+,26+,27?,28+,29?,30+,31-;/m1./s1
• InChIKey: JMJWTTTWEUEGOB-MBBKLGNYSA-N
• XLogP: 5.79
• TPSA: 174.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.97
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-azidobutane;(2S)-2-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol?

The IUPAC name of 1-azidobutane;(2S)-2-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol (CID 90910658) is 1-azidobutane;(2S)-2-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol.

What is the SMILES notation for 1-azidobutane;(2S)-2-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol?

The canonical SMILES for 1-azidobutane;(2S)-2-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol is CCCCN=[N+]=[N-].C[C@H](CO)[C@H]1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C.

What is the InChIKey of 1-azidobutane;(2S)-2-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol?

The InChIKey is JMJWTTTWEUEGOB-MBBKLGNYSA-N. The full InChI is InChI=1S/C31H59N3O4.C4H9N3/c1-21(20-35)24-7-8-25-29-26(19-28(31(24,25)3)38-16-6-13-34)30(2)10-9-23(36-14-4-11-32)17-22(30)18-27(29)37-15-5-12-33;1-2-3-4-6-7-5/h21-29,35H,4-20,32-34H2,1-3H3;2-4H2,1H3/t21-,22?,23-,24-,25+,26+,27?,28+,29?,30+,31-;/m1./s1.

What are the key properties of 1-azidobutane;(2S)-2-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol?

1-azidobutane;(2S)-2-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol has a molecular weight of 636.97 g/mol, XLogP of 5.79, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azidobutane;(2S)-2-[(3R,7R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol is sourced from PubChem (CID 90910658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).