[(3S,5S,6S,8S,9S,10R,13R,14S,17S)-6-hydroxy-6,10,13-trimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

C30H52O3 — CID 100974557

About [(3S,5S,6S,8S,9S,10R,13R,14S,17S)-6-hydroxy-6,10,13-trimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,5S,6S,8S,9S,10R,13R,14S,17S)-6-hydroxy-6,10,13-trimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 100974557) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is [(3S,5S,6S,8S,9S,10R,13R,14S,17S)-6-hydroxy-6,10,13-trimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,5S,6S,8S,9S,10R,13R,14S,17S)-6-hydroxy-6,10,13-trimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 100974557
• Molecular Formula: C30H52O3
• Molecular Weight: 460.74 g/mol
• Exact Mass: 460.39
• IUPAC Name: [(3S,5S,6S,8S,9S,10R,13R,14S,17S)-6-hydroxy-6,10,13-trimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CCCCCCCC[C@H]1CC[C@H]2[C@@H]3C[C@](C)(O)[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C30H52O3/c1-6-7-8-9-10-11-12-22-13-14-25-24-20-30(5,32)27-19-23(33-21(2)31)15-17-29(27,4)26(24)16-18-28(22,25)3/h22-27,32H,6-20H2,1-5H3/t22-,23-,24-,25-,26-,27-,28+,29+,30-/m0/s1
• InChIKey: UJXXPIJDUGBJOR-NNIUNEBXSA-N
• XLogP: 7.69
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.74
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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,8S,9S,10R,13R,14S,17S)-6-hydroxy-6,10,13-trimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3S,5S,6S,8S,9S,10R,13R,14S,17S)-6-hydroxy-6,10,13-trimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 100974557) is [(3S,5S,6S,8S,9S,10R,13R,14S,17S)-6-hydroxy-6,10,13-trimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(3S,5S,6S,8S,9S,10R,13R,14S,17S)-6-hydroxy-6,10,13-trimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(3S,5S,6S,8S,9S,10R,13R,14S,17S)-6-hydroxy-6,10,13-trimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CCCCCCCC[C@H]1CC[C@H]2[C@@H]3C[C@](C)(O)[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(3S,5S,6S,8S,9S,10R,13R,14S,17S)-6-hydroxy-6,10,13-trimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is UJXXPIJDUGBJOR-NNIUNEBXSA-N. The full InChI is InChI=1S/C30H52O3/c1-6-7-8-9-10-11-12-22-13-14-25-24-20-30(5,32)27-19-23(33-21(2)31)15-17-29(27,4)26(24)16-18-28(22,25)3/h22-27,32H,6-20H2,1-5H3/t22-,23-,24-,25-,26-,27-,28+,29+,30-/m0/s1.

What are the key properties of [(3S,5S,6S,8S,9S,10R,13R,14S,17S)-6-hydroxy-6,10,13-trimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?

[(3S,5S,6S,8S,9S,10R,13R,14S,17S)-6-hydroxy-6,10,13-trimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 460.74 g/mol, XLogP of 7.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,6S,8S,9S,10R,13R,14S,17S)-6-hydroxy-6,10,13-trimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 100974557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).