N-octyl-6-sulfanyl-N-[(4R)-4-[(3R,5S,7R,8R,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]pentyl]hexanamide

C47H90N4O4S — CID 118332510

About N-octyl-6-sulfanyl-N-[(4R)-4-[(3R,5S,7R,8R,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]pentyl]hexanamide

N-octyl-6-sulfanyl-N-[(4R)-4-[(3R,5S,7R,8R,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]pentyl]hexanamide (PubChem CID 118332510) has the molecular formula C47H90N4O4S and a molecular weight of 807.33 g/mol. Its IUPAC name is N-octyl-6-sulfanyl-N-[(4R)-4-[(3R,5S,7R,8R,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]pentyl]hexanamide.

Molecular Properties

• Compound Name: N-octyl-6-sulfanyl-N-[(4R)-4-[(3R,5S,7R,8R,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]pentyl]hexanamide
• PubChem CID: 118332510
• Molecular Formula: C47H90N4O4S
• Molecular Weight: 807.33 g/mol
• Exact Mass: 806.67
• IUPAC Name: N-octyl-6-sulfanyl-N-[(4R)-4-[(3R,5S,7R,8R,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]pentyl]hexanamide
• SMILES: CCCCCCCCN(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCCN)C[C@@H]4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C)C(=O)CCCCCS
• InChI: InChI=1S/C47H90N4O4S/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/h36-43,45,56H,5-35,48-50H2,1-4H3/t36-,37+,38-,39-,40+,41+,42-,43+,45+,46+,47-/m1/s1
• InChIKey: NAWFECZTCGBXQJ-DGZUTUMRSA-N
• XLogP: 9.16
• TPSA: 126.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 29
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.33
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-octyl-6-sulfanyl-N-[(4R)-4-[(3R,5S,7R,8R,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]pentyl]hexanamide?

The IUPAC name of N-octyl-6-sulfanyl-N-[(4R)-4-[(3R,5S,7R,8R,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]pentyl]hexanamide (CID 118332510) is N-octyl-6-sulfanyl-N-[(4R)-4-[(3R,5S,7R,8R,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]pentyl]hexanamide.

What is the SMILES notation for N-octyl-6-sulfanyl-N-[(4R)-4-[(3R,5S,7R,8R,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]pentyl]hexanamide?

The canonical SMILES for N-octyl-6-sulfanyl-N-[(4R)-4-[(3R,5S,7R,8R,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]pentyl]hexanamide is CCCCCCCCN(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCCN)C[C@@H]4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C)C(=O)CCCCCS.

What is the InChIKey of N-octyl-6-sulfanyl-N-[(4R)-4-[(3R,5S,7R,8R,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]pentyl]hexanamide?

The InChIKey is NAWFECZTCGBXQJ-DGZUTUMRSA-N. The full InChI is InChI=1S/C47H90N4O4S/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/h36-43,45,56H,5-35,48-50H2,1-4H3/t36-,37+,38-,39-,40+,41+,42-,43+,45+,46+,47-/m1/s1.

What are the key properties of N-octyl-6-sulfanyl-N-[(4R)-4-[(3R,5S,7R,8R,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]pentyl]hexanamide?

N-octyl-6-sulfanyl-N-[(4R)-4-[(3R,5S,7R,8R,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]pentyl]hexanamide has a molecular weight of 807.33 g/mol, XLogP of 9.16, 29 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-octyl-6-sulfanyl-N-[(4R)-4-[(3R,5S,7R,8R,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]pentyl]hexanamide is sourced from PubChem (CID 118332510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).