[4-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate

C36H62O4 — CID 166645834

About [4-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate

[4-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate (PubChem CID 166645834) has the molecular formula C36H62O4 and a molecular weight of 558.89 g/mol. Its IUPAC name is [4-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate
• PubChem CID: 166645834
• Molecular Formula: C36H62O4
• Molecular Weight: 558.89 g/mol
• Exact Mass: 558.46
• IUPAC Name: [4-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(CO)CCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H](C)CCCC(C)C)CC[C@@H]32)C1
• InChI: InChI=1S/C36H62O4/c1-24(2)9-8-10-26(5)31-13-14-32-30-12-11-28-21-29(15-18-35(28,6)33(30)16-19-36(31,32)7)39-20-17-27(22-37)23-40-34(38)25(3)4/h24,26-33,37H,3,8-23H2,1-2,4-7H3/t26-,27?,28+,29+,30+,31?,32+,33+,35+,36-/m1/s1
• InChIKey: LPFNCEQRCRXEFQ-PFGAXBKRSA-N
• XLogP: 8.61
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.89
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate (CID 166645834) is [4-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)CCO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H](C)CCCC(C)C)CC[C@@H]32)C1.

What is the InChIKey of [4-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate?

The InChIKey is LPFNCEQRCRXEFQ-PFGAXBKRSA-N. The full InChI is InChI=1S/C36H62O4/c1-24(2)9-8-10-26(5)31-13-14-32-30-12-11-28-21-29(15-18-35(28,6)33(30)16-19-36(31,32)7)39-20-17-27(22-37)23-40-34(38)25(3)4/h24,26-33,37H,3,8-23H2,1-2,4-7H3/t26-,27?,28+,29+,30+,31?,32+,33+,35+,36-/m1/s1.

What are the key properties of [4-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate?

[4-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate has a molecular weight of 558.89 g/mol, XLogP of 8.61, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 166645834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).