[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl carbonate

C28H42O5 — CID 101106147

About [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl carbonate

[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl carbonate (PubChem CID 101106147) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl carbonate.

Molecular Properties

• Compound Name: [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl carbonate
• PubChem CID: 101106147
• Molecular Formula: C28H42O5
• Molecular Weight: 458.64 g/mol
• Exact Mass: 458.30
• IUPAC Name: [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl carbonate
• SMILES: CCCCCCCCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
• InChI: InChI=1S/C28H42O5/c1-4-5-6-7-8-9-16-32-26(31)33-20-12-14-27(2)19(17-20)18-23(29)25-21-10-11-24(30)28(21,3)15-13-22(25)27/h18,20-22,25H,4-17H2,1-3H3/t20-,21-,22-,25-,27-,28-/m0/s1
• InChIKey: BTCNMXMUPSJISJ-XJJFSGBMSA-N
• XLogP: 6.58
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.64
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl carbonate?

The IUPAC name of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl carbonate (CID 101106147) is [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl carbonate.

What is the SMILES notation for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl carbonate?

The canonical SMILES for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl carbonate is CCCCCCCCOC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.

What is the InChIKey of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl carbonate?

The InChIKey is BTCNMXMUPSJISJ-XJJFSGBMSA-N. The full InChI is InChI=1S/C28H42O5/c1-4-5-6-7-8-9-16-32-26(31)33-20-12-14-27(2)19(17-20)18-23(29)25-21-10-11-24(30)28(21,3)15-13-22(25)27/h18,20-22,25H,4-17H2,1-3H3/t20-,21-,22-,25-,27-,28-/m0/s1.

What are the key properties of [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl carbonate?

[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl carbonate has a molecular weight of 458.64 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] octyl carbonate is sourced from PubChem (CID 101106147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).