1-[octyl-[(4R)-4-[(7R,9S,12S,14S)-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]pentyl]amino]-6-sulfanylhexan-1-ol

C47H92N4O4S — CID 155326726

About 1-[octyl-[(4R)-4-[(7R,9S,12S,14S)-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]pentyl]amino]-6-sulfanylhexan-1-ol

1-[octyl-[(4R)-4-[(7R,9S,12S,14S)-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]pentyl]amino]-6-sulfanylhexan-1-ol (PubChem CID 155326726) has the molecular formula C47H92N4O4S and a molecular weight of 809.34 g/mol. Its IUPAC name is 1-[octyl-[(4R)-4-[(7R,9S,12S,14S)-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]pentyl]amino]-6-sulfanylhexan-1-ol.

Molecular Properties

• Compound Name: 1-[octyl-[(4R)-4-[(7R,9S,12S,14S)-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]pentyl]amino]-6-sulfanylhexan-1-ol
• PubChem CID: 155326726
• Molecular Formula: C47H92N4O4S
• Molecular Weight: 809.34 g/mol
• Exact Mass: 808.68
• IUPAC Name: 1-[octyl-[(4R)-4-[(7R,9S,12S,14S)-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]pentyl]amino]-6-sulfanylhexan-1-ol
• SMILES: CCCCCCCCN(CCC[C@@H](C)C1CC[C@H]2C3C(OCCCN)CC4CC(OCCCN)CCC4(C)[C@H]3C[C@H](OCCCN)C12C)C(O)CCCCCS
• InChI: InChI=1S/C47H92N4O4S/c1-5-6-7-8-9-12-27-51(44(52)19-11-10-13-32-56)28-14-18-36(2)39-20-21-40-45-41(35-43(47(39,40)4)55-31-17-26-50)46(3)23-22-38(53-29-15-24-48)33-37(46)34-42(45)54-30-16-25-49/h36-45,52,56H,5-35,48-50H2,1-4H3/t36-,37?,38?,39?,40+,41+,42?,43+,44?,45?,46?,47?/m1/s1
• InChIKey: GAKZWHGUPXWVFE-ZMJKJNSPSA-N
• XLogP: 8.95
• TPSA: 129.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.34
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[octyl-[(4R)-4-[(7R,9S,12S,14S)-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]pentyl]amino]-6-sulfanylhexan-1-ol?

The IUPAC name of 1-[octyl-[(4R)-4-[(7R,9S,12S,14S)-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]pentyl]amino]-6-sulfanylhexan-1-ol (CID 155326726) is 1-[octyl-[(4R)-4-[(7R,9S,12S,14S)-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]pentyl]amino]-6-sulfanylhexan-1-ol.

What is the SMILES notation for 1-[octyl-[(4R)-4-[(7R,9S,12S,14S)-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]pentyl]amino]-6-sulfanylhexan-1-ol?

The canonical SMILES for 1-[octyl-[(4R)-4-[(7R,9S,12S,14S)-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]pentyl]amino]-6-sulfanylhexan-1-ol is CCCCCCCCN(CCC[C@@H](C)C1CC[C@H]2C3C(OCCCN)CC4CC(OCCCN)CCC4(C)[C@H]3C[C@H](OCCCN)C12C)C(O)CCCCCS.

What is the InChIKey of 1-[octyl-[(4R)-4-[(7R,9S,12S,14S)-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]pentyl]amino]-6-sulfanylhexan-1-ol?

The InChIKey is GAKZWHGUPXWVFE-ZMJKJNSPSA-N. The full InChI is InChI=1S/C47H92N4O4S/c1-5-6-7-8-9-12-27-51(44(52)19-11-10-13-32-56)28-14-18-36(2)39-20-21-40-45-41(35-43(47(39,40)4)55-31-17-26-50)46(3)23-22-38(53-29-15-24-48)33-37(46)34-42(45)54-30-16-25-49/h36-45,52,56H,5-35,48-50H2,1-4H3/t36-,37?,38?,39?,40+,41+,42?,43+,44?,45?,46?,47?/m1/s1.

What are the key properties of 1-[octyl-[(4R)-4-[(7R,9S,12S,14S)-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]pentyl]amino]-6-sulfanylhexan-1-ol?

1-[octyl-[(4R)-4-[(7R,9S,12S,14S)-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]pentyl]amino]-6-sulfanylhexan-1-ol has a molecular weight of 809.34 g/mol, XLogP of 8.95, 30 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[octyl-[(4R)-4-[(7R,9S,12S,14S)-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]pentyl]amino]-6-sulfanylhexan-1-ol is sourced from PubChem (CID 155326726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).