[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-di(decanoyloxy)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate

C55H96O8 — CID 53496307

About [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-di(decanoyloxy)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate

[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-di(decanoyloxy)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate (PubChem CID 53496307) has the molecular formula C55H96O8 and a molecular weight of 885.36 g/mol. Its IUPAC name is [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-di(decanoyloxy)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate.

Molecular Properties

• Compound Name: [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-di(decanoyloxy)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate
• PubChem CID: 53496307
• Molecular Formula: C55H96O8
• Molecular Weight: 885.36 g/mol
• Exact Mass: 884.71
• IUPAC Name: [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-di(decanoyloxy)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate
• SMILES: CCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(=O)CCCCCCCCC)[C@@H]1[C@@H]2C[C@H](OC(=O)CCCCCCCCC)[C@]2(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]12
• InChI: InChI=1S/C55H96O8/c1-8-11-14-17-20-23-26-29-50(57)61-43-36-37-54(5)42(38-43)39-47(62-51(58)30-27-24-21-18-15-12-9-2)53-45-34-33-44(41(4)32-35-49(56)60-7)55(45,6)48(40-46(53)54)63-52(59)31-28-25-22-19-16-13-10-3/h41-48,53H,8-40H2,1-7H3/t41-,42+,43-,44-,45+,46+,47-,48+,53+,54+,55-/m1/s1
• InChIKey: JCHQJAVGBFPCJQ-VTCVJTIASA-N
• XLogP: 14.61
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.36
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-di(decanoyloxy)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate?

The IUPAC name of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-di(decanoyloxy)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate (CID 53496307) is [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-di(decanoyloxy)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate.

What is the SMILES notation for [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-di(decanoyloxy)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate?

The canonical SMILES for [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-di(decanoyloxy)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate is CCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(=O)CCCCCCCCC)[C@@H]1[C@@H]2C[C@H](OC(=O)CCCCCCCCC)[C@]2(C)[C@@H]([C@H](C)CCC(=O)OC)CC[C@@H]12.

What is the InChIKey of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-di(decanoyloxy)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate?

The InChIKey is JCHQJAVGBFPCJQ-VTCVJTIASA-N. The full InChI is InChI=1S/C55H96O8/c1-8-11-14-17-20-23-26-29-50(57)61-43-36-37-54(5)42(38-43)39-47(62-51(58)30-27-24-21-18-15-12-9-2)53-45-34-33-44(41(4)32-35-49(56)60-7)55(45,6)48(40-46(53)54)63-52(59)31-28-25-22-19-16-13-10-3/h41-48,53H,8-40H2,1-7H3/t41-,42+,43-,44-,45+,46+,47-,48+,53+,54+,55-/m1/s1.

What are the key properties of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-di(decanoyloxy)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate?

[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-di(decanoyloxy)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate has a molecular weight of 885.36 g/mol, XLogP of 14.61, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-di(decanoyloxy)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate is sourced from PubChem (CID 53496307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).