[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2S,5S)-4-hydroxy-5-methoxyoxolan-2-yl]oxyhexyl]carbamate

C39H67NO6 — CID 147929946

About [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2S,5S)-4-hydroxy-5-methoxyoxolan-2-yl]oxyhexyl]carbamate

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2S,5S)-4-hydroxy-5-methoxyoxolan-2-yl]oxyhexyl]carbamate (PubChem CID 147929946) has the molecular formula C39H67NO6 and a molecular weight of 645.97 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2S,5S)-4-hydroxy-5-methoxyoxolan-2-yl]oxyhexyl]carbamate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2S,5S)-4-hydroxy-5-methoxyoxolan-2-yl]oxyhexyl]carbamate
• PubChem CID: 147929946
• Molecular Formula: C39H67NO6
• Molecular Weight: 645.97 g/mol
• Exact Mass: 645.50
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2S,5S)-4-hydroxy-5-methoxyoxolan-2-yl]oxyhexyl]carbamate
• SMILES: CO[C@H]1O[C@H](OCCCCCCNC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)CC1O
• InChI: InChI=1S/C39H67NO6/c1-26(2)12-11-13-27(3)31-16-17-32-30-15-14-28-24-29(18-20-38(28,4)33(30)19-21-39(31,32)5)45-37(42)40-22-9-7-8-10-23-44-35-25-34(41)36(43-6)46-35/h14,26-27,29-36,41H,7-13,15-25H2,1-6H3,(H,40,42)/t27-,29+,30+,31-,32+,33+,34?,35+,36+,38+,39-/m1/s1
• InChIKey: IJRFULLMZVIBTR-CTSOITCZSA-N
• XLogP: 8.78
• TPSA: 86.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.97
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2S,5S)-4-hydroxy-5-methoxyoxolan-2-yl]oxyhexyl]carbamate?

The IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2S,5S)-4-hydroxy-5-methoxyoxolan-2-yl]oxyhexyl]carbamate (CID 147929946) is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2S,5S)-4-hydroxy-5-methoxyoxolan-2-yl]oxyhexyl]carbamate.

What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2S,5S)-4-hydroxy-5-methoxyoxolan-2-yl]oxyhexyl]carbamate?

The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2S,5S)-4-hydroxy-5-methoxyoxolan-2-yl]oxyhexyl]carbamate is CO[C@H]1O[C@H](OCCCCCCNC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)CC1O.

What is the InChIKey of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2S,5S)-4-hydroxy-5-methoxyoxolan-2-yl]oxyhexyl]carbamate?

The InChIKey is IJRFULLMZVIBTR-CTSOITCZSA-N. The full InChI is InChI=1S/C39H67NO6/c1-26(2)12-11-13-27(3)31-16-17-32-30-15-14-28-24-29(18-20-38(28,4)33(30)19-21-39(31,32)5)45-37(42)40-22-9-7-8-10-23-44-35-25-34(41)36(43-6)46-35/h14,26-27,29-36,41H,7-13,15-25H2,1-6H3,(H,40,42)/t27-,29+,30+,31-,32+,33+,34?,35+,36+,38+,39-/m1/s1.

What are the key properties of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2S,5S)-4-hydroxy-5-methoxyoxolan-2-yl]oxyhexyl]carbamate?

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2S,5S)-4-hydroxy-5-methoxyoxolan-2-yl]oxyhexyl]carbamate has a molecular weight of 645.97 g/mol, XLogP of 8.78, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2S,5S)-4-hydroxy-5-methoxyoxolan-2-yl]oxyhexyl]carbamate is sourced from PubChem (CID 147929946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).