[(3S,9R,10R,13R,14R)-10,13-dimethyl-17-[(2S)-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-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxyhexyl]carbamate

C40H69NO5 — CID 139360289

About [(3S,9R,10R,13R,14R)-10,13-dimethyl-17-[(2S)-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-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxyhexyl]carbamate

[(3S,9R,10R,13R,14R)-10,13-dimethyl-17-[(2S)-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-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxyhexyl]carbamate (PubChem CID 139360289) has the molecular formula C40H69NO5 and a molecular weight of 643.99 g/mol. Its IUPAC name is [(3S,9R,10R,13R,14R)-10,13-dimethyl-17-[(2S)-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-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxyhexyl]carbamate.

Molecular Properties

• Compound Name: [(3S,9R,10R,13R,14R)-10,13-dimethyl-17-[(2S)-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-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxyhexyl]carbamate
• PubChem CID: 139360289
• Molecular Formula: C40H69NO5
• Molecular Weight: 643.99 g/mol
• Exact Mass: 643.52
• IUPAC Name: [(3S,9R,10R,13R,14R)-10,13-dimethyl-17-[(2S)-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-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxyhexyl]carbamate
• SMILES: CC(C)CCC[C@H](C)C1CC[C@@H]2C3CC=C4C[C@@H](OC(=O)NCCCCCCO[C@H]5C[C@H](CO)[C@@H](O)C5)CC[C@]4(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C40H69NO5/c1-27(2)11-10-12-28(3)34-15-16-35-33-14-13-30-24-31(17-19-39(30,4)36(33)18-20-40(34,35)5)46-38(44)41-21-8-6-7-9-22-45-32-23-29(26-42)37(43)25-32/h13,27-29,31-37,42-43H,6-12,14-26H2,1-5H3,(H,41,44)/t28-,29+,31-,32-,33?,34?,35+,36+,37-,39-,40+/m0/s1
• InChIKey: AATTUGVBBAHFFQ-YNYYIKLOSA-N
• XLogP: 8.83
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.99
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-10,13-dimethyl-17-[(2S)-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-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxyhexyl]carbamate?

The IUPAC name of [(3S,9R,10R,13R,14R)-10,13-dimethyl-17-[(2S)-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-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxyhexyl]carbamate (CID 139360289) is [(3S,9R,10R,13R,14R)-10,13-dimethyl-17-[(2S)-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-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxyhexyl]carbamate.

What is the SMILES notation for [(3S,9R,10R,13R,14R)-10,13-dimethyl-17-[(2S)-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-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxyhexyl]carbamate?

The canonical SMILES for [(3S,9R,10R,13R,14R)-10,13-dimethyl-17-[(2S)-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-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxyhexyl]carbamate is CC(C)CCC[C@H](C)C1CC[C@@H]2C3CC=C4C[C@@H](OC(=O)NCCCCCCO[C@H]5C[C@H](CO)[C@@H](O)C5)CC[C@]4(C)[C@@H]3CC[C@]12C.

What is the InChIKey of [(3S,9R,10R,13R,14R)-10,13-dimethyl-17-[(2S)-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-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxyhexyl]carbamate?

The InChIKey is AATTUGVBBAHFFQ-YNYYIKLOSA-N. The full InChI is InChI=1S/C40H69NO5/c1-27(2)11-10-12-28(3)34-15-16-35-33-14-13-30-24-31(17-19-39(30,4)36(33)18-20-40(34,35)5)46-38(44)41-21-8-6-7-9-22-45-32-23-29(26-42)37(43)25-32/h13,27-29,31-37,42-43H,6-12,14-26H2,1-5H3,(H,41,44)/t28-,29+,31-,32-,33?,34?,35+,36+,37-,39-,40+/m0/s1.

What are the key properties of [(3S,9R,10R,13R,14R)-10,13-dimethyl-17-[(2S)-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-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxyhexyl]carbamate?

[(3S,9R,10R,13R,14R)-10,13-dimethyl-17-[(2S)-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-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxyhexyl]carbamate has a molecular weight of 643.99 g/mol, XLogP of 8.83, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,9R,10R,13R,14R)-10,13-dimethyl-17-[(2S)-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-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]oxyhexyl]carbamate is sourced from PubChem (CID 139360289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).