6-amino-N-[(3R,9S,14S)-7,12-bis(6-aminohexanoylamino)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexanamide

C42H78N6O4 — CID 138455593

About 6-amino-N-[(3R,9S,14S)-7,12-bis(6-aminohexanoylamino)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexanamide

6-amino-N-[(3R,9S,14S)-7,12-bis(6-aminohexanoylamino)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexanamide (PubChem CID 138455593) has the molecular formula C42H78N6O4 and a molecular weight of 731.12 g/mol. Its IUPAC name is 6-amino-N-[(3R,9S,14S)-7,12-bis(6-aminohexanoylamino)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexanamide.

Molecular Properties

• Compound Name: 6-amino-N-[(3R,9S,14S)-7,12-bis(6-aminohexanoylamino)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexanamide
• PubChem CID: 138455593
• Molecular Formula: C42H78N6O4
• Molecular Weight: 731.12 g/mol
• Exact Mass: 730.61
• IUPAC Name: 6-amino-N-[(3R,9S,14S)-7,12-bis(6-aminohexanoylamino)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexanamide
• SMILES: C[C@H](CCCO)C1CC[C@H]2C3C(NC(=O)CCCCCN)CC4C[C@H](NC(=O)CCCCCN)CCC4(C)[C@H]3CC(NC(=O)CCCCCN)C12C
• InChI: InChI=1S/C42H78N6O4/c1-29(14-13-25-49)32-18-19-33-40-34(28-36(42(32,33)3)48-39(52)17-9-6-12-24-45)41(2)21-20-31(46-37(50)15-7-4-10-22-43)26-30(41)27-35(40)47-38(51)16-8-5-11-23-44/h29-36,40,49H,4-28,43-45H2,1-3H3,(H,46,50)(H,47,51)(H,48,52)/t29-,30?,31-,32?,33+,34+,35?,36?,40?,41?,42?/m1/s1
• InChIKey: KWCQYWKOMPHWLU-UEGFFQISSA-N
• XLogP: 5.29
• TPSA: 185.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.12
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[(3R,9S,14S)-7,12-bis(6-aminohexanoylamino)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexanamide?

The IUPAC name of 6-amino-N-[(3R,9S,14S)-7,12-bis(6-aminohexanoylamino)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexanamide (CID 138455593) is 6-amino-N-[(3R,9S,14S)-7,12-bis(6-aminohexanoylamino)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexanamide.

What is the SMILES notation for 6-amino-N-[(3R,9S,14S)-7,12-bis(6-aminohexanoylamino)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexanamide?

The canonical SMILES for 6-amino-N-[(3R,9S,14S)-7,12-bis(6-aminohexanoylamino)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexanamide is C[C@H](CCCO)C1CC[C@H]2C3C(NC(=O)CCCCCN)CC4C[C@H](NC(=O)CCCCCN)CCC4(C)[C@H]3CC(NC(=O)CCCCCN)C12C.

What is the InChIKey of 6-amino-N-[(3R,9S,14S)-7,12-bis(6-aminohexanoylamino)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexanamide?

The InChIKey is KWCQYWKOMPHWLU-UEGFFQISSA-N. The full InChI is InChI=1S/C42H78N6O4/c1-29(14-13-25-49)32-18-19-33-40-34(28-36(42(32,33)3)48-39(52)17-9-6-12-24-45)41(2)21-20-31(46-37(50)15-7-4-10-22-43)26-30(41)27-35(40)47-38(51)16-8-5-11-23-44/h29-36,40,49H,4-28,43-45H2,1-3H3,(H,46,50)(H,47,51)(H,48,52)/t29-,30?,31-,32?,33+,34+,35?,36?,40?,41?,42?/m1/s1.

What are the key properties of 6-amino-N-[(3R,9S,14S)-7,12-bis(6-aminohexanoylamino)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexanamide?

6-amino-N-[(3R,9S,14S)-7,12-bis(6-aminohexanoylamino)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexanamide has a molecular weight of 731.12 g/mol, XLogP of 5.29, 22 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[(3R,9S,14S)-7,12-bis(6-aminohexanoylamino)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]hexanamide is sourced from PubChem (CID 138455593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).