[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-oxo-4-(2-propoxyethylamino)butanoate

C36H63NO6 — CID 118084940

About [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-oxo-4-(2-propoxyethylamino)butanoate

[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-oxo-4-(2-propoxyethylamino)butanoate (PubChem CID 118084940) has the molecular formula C36H63NO6 and a molecular weight of 605.90 g/mol. Its IUPAC name is [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-oxo-4-(2-propoxyethylamino)butanoate.

Molecular Properties

• Compound Name: [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-oxo-4-(2-propoxyethylamino)butanoate
• PubChem CID: 118084940
• Molecular Formula: C36H63NO6
• Molecular Weight: 605.90 g/mol
• Exact Mass: 605.47
• IUPAC Name: [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-oxo-4-(2-propoxyethylamino)butanoate
• SMILES: CCCCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](OC(=O)CCC(=O)NCCOCCC)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C36H63NO6/c1-6-8-9-10-17-36(5,41)31-12-11-27-26-24-30(43-33(40)14-13-32(39)37-20-22-42-21-7-2)29-23-25(38)15-18-34(29,3)28(26)16-19-35(27,31)4/h25-31,38,41H,6-24H2,1-5H3,(H,37,39)/t25-,26-,27-,28-,29+,30-,31-,34+,35-,36-/m0/s1
• InChIKey: PVQMTGYCJADTBU-JNJKJQGXSA-N
• XLogP: 6.57
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.90
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-oxo-4-(2-propoxyethylamino)butanoate?

The IUPAC name of [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-oxo-4-(2-propoxyethylamino)butanoate (CID 118084940) is [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-oxo-4-(2-propoxyethylamino)butanoate.

What is the SMILES notation for [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-oxo-4-(2-propoxyethylamino)butanoate?

The canonical SMILES for [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-oxo-4-(2-propoxyethylamino)butanoate is CCCCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](OC(=O)CCC(=O)NCCOCCC)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-oxo-4-(2-propoxyethylamino)butanoate?

The InChIKey is PVQMTGYCJADTBU-JNJKJQGXSA-N. The full InChI is InChI=1S/C36H63NO6/c1-6-8-9-10-17-36(5,41)31-12-11-27-26-24-30(43-33(40)14-13-32(39)37-20-22-42-21-7-2)29-23-25(38)15-18-34(29,3)28(26)16-19-35(27,31)4/h25-31,38,41H,6-24H2,1-5H3,(H,37,39)/t25-,26-,27-,28-,29+,30-,31-,34+,35-,36-/m0/s1.

What are the key properties of [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-oxo-4-(2-propoxyethylamino)butanoate?

[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-oxo-4-(2-propoxyethylamino)butanoate has a molecular weight of 605.90 g/mol, XLogP of 6.57, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-oxo-4-(2-propoxyethylamino)butanoate is sourced from PubChem (CID 118084940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).