[(3S,9R,10R,13R,14R,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-[(5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyhexyl]carbamate

C39H67NO6 — CID 126656040

About [(3S,9R,10R,13R,14R,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-[(5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyhexyl]carbamate

[(3S,9R,10R,13R,14R,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-[(5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyhexyl]carbamate (PubChem CID 126656040) has the molecular formula C39H67NO6 and a molecular weight of 645.97 g/mol. Its IUPAC name is [(3S,9R,10R,13R,14R,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-[(5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyhexyl]carbamate.

Molecular Properties

• Compound Name: [(3S,9R,10R,13R,14R,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-[(5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyhexyl]carbamate
• PubChem CID: 126656040
• Molecular Formula: C39H67NO6
• Molecular Weight: 645.97 g/mol
• Exact Mass: 645.50
• IUPAC Name: [(3S,9R,10R,13R,14R,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-[(5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyhexyl]carbamate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2C3CC=C4C[C@@H](OC(=O)NCCCCCCOC5CC(O)[C@@H](CO)O5)CC[C@]4(C)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C39H67NO6/c1-26(2)11-10-12-27(3)31-15-16-32-30-14-13-28-23-29(17-19-38(28,4)33(30)18-20-39(31,32)5)45-37(43)40-21-8-6-7-9-22-44-36-24-34(42)35(25-41)46-36/h13,26-27,29-36,41-42H,6-12,14-25H2,1-5H3,(H,40,43)/t27-,29+,30?,31-,32-,33-,34?,35-,36?,38+,39-/m1/s1
• InChIKey: KIADMZAQPHHNSB-MXFZVGNTSA-N
• XLogP: 8.17
• TPSA: 97.25 Ų
• H-Bond Donors: 3
• 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	8.17
H-Bond Donors ≤ 5	3
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,9R,10R,13R,14R,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-[(5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyhexyl]carbamate?

The IUPAC name of [(3S,9R,10R,13R,14R,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-[(5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyhexyl]carbamate (CID 126656040) is [(3S,9R,10R,13R,14R,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-[(5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyhexyl]carbamate.

What is the SMILES notation for [(3S,9R,10R,13R,14R,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-[(5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyhexyl]carbamate?

The canonical SMILES for [(3S,9R,10R,13R,14R,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-[(5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyhexyl]carbamate is CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2C3CC=C4C[C@@H](OC(=O)NCCCCCCOC5CC(O)[C@@H](CO)O5)CC[C@]4(C)[C@@H]3CC[C@@]21C.

What is the InChIKey of [(3S,9R,10R,13R,14R,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-[(5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyhexyl]carbamate?

The InChIKey is KIADMZAQPHHNSB-MXFZVGNTSA-N. The full InChI is InChI=1S/C39H67NO6/c1-26(2)11-10-12-27(3)31-15-16-32-30-14-13-28-23-29(17-19-38(28,4)33(30)18-20-39(31,32)5)45-37(43)40-21-8-6-7-9-22-44-36-24-34(42)35(25-41)46-36/h13,26-27,29-36,41-42H,6-12,14-25H2,1-5H3,(H,40,43)/t27-,29+,30?,31-,32-,33-,34?,35-,36?,38+,39-/m1/s1.

What are the key properties of [(3S,9R,10R,13R,14R,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-[(5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyhexyl]carbamate?

[(3S,9R,10R,13R,14R,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-[(5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyhexyl]carbamate has a molecular weight of 645.97 g/mol, XLogP of 8.17, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,9R,10R,13R,14R,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-[(5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyhexyl]carbamate is sourced from PubChem (CID 126656040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).