[(5R,8R,9S,10S,12S,13R,14S,17R)-12-(3-hydroxyadamantane-1-carbonyl)oxy-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] 3-hydroxyadamantane-1-carboxylate

C47H70O8 — CID 134166584

About [(5R,8R,9S,10S,12S,13R,14S,17R)-12-(3-hydroxyadamantane-1-carbonyl)oxy-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] 3-hydroxyadamantane-1-carboxylate

[(5R,8R,9S,10S,12S,13R,14S,17R)-12-(3-hydroxyadamantane-1-carbonyl)oxy-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] 3-hydroxyadamantane-1-carboxylate (PubChem CID 134166584) has the molecular formula C47H70O8 and a molecular weight of 763.07 g/mol. Its IUPAC name is [(5R,8R,9S,10S,12S,13R,14S,17R)-12-(3-hydroxyadamantane-1-carbonyl)oxy-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] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

• Compound Name: [(5R,8R,9S,10S,12S,13R,14S,17R)-12-(3-hydroxyadamantane-1-carbonyl)oxy-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] 3-hydroxyadamantane-1-carboxylate
• PubChem CID: 134166584
• Molecular Formula: C47H70O8
• Molecular Weight: 763.07 g/mol
• Exact Mass: 762.51
• IUPAC Name: [(5R,8R,9S,10S,12S,13R,14S,17R)-12-(3-hydroxyadamantane-1-carbonyl)oxy-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] 3-hydroxyadamantane-1-carboxylate
• SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(OC(=O)C56CC7CC(CC(O)(C7)C5)C6)CC[C@]4(C)[C@H]3C[C@H](OC(=O)C34CC5CC(CC(O)(C5)C3)C4)[C@]12C
• InChI: InChI=1S/C47H70O8/c1-27(5-10-39(48)53-4)35-8-9-36-34-7-6-32-15-33(54-40(49)44-17-28-13-29(18-44)22-46(51,21-28)25-44)11-12-42(32,2)37(34)16-38(43(35,36)3)55-41(50)45-19-30-14-31(20-45)24-47(52,23-30)26-45/h27-38,51-52H,5-26H2,1-4H3/t27-,28?,29?,30?,31?,32-,33?,34+,35-,36+,37+,38+,42+,43-,44?,45?,46?,47?/m1/s1
• InChIKey: GABHAKYKCJWXGH-QLAWSVOPSA-N
• XLogP: 8.33
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.07
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5R,8R,9S,10S,12S,13R,14S,17R)-12-(3-hydroxyadamantane-1-carbonyl)oxy-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] 3-hydroxyadamantane-1-carboxylate?

The IUPAC name of [(5R,8R,9S,10S,12S,13R,14S,17R)-12-(3-hydroxyadamantane-1-carbonyl)oxy-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] 3-hydroxyadamantane-1-carboxylate (CID 134166584) is [(5R,8R,9S,10S,12S,13R,14S,17R)-12-(3-hydroxyadamantane-1-carbonyl)oxy-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] 3-hydroxyadamantane-1-carboxylate.

What is the SMILES notation for [(5R,8R,9S,10S,12S,13R,14S,17R)-12-(3-hydroxyadamantane-1-carbonyl)oxy-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] 3-hydroxyadamantane-1-carboxylate?

The canonical SMILES for [(5R,8R,9S,10S,12S,13R,14S,17R)-12-(3-hydroxyadamantane-1-carbonyl)oxy-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] 3-hydroxyadamantane-1-carboxylate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(OC(=O)C56CC7CC(CC(O)(C7)C5)C6)CC[C@]4(C)[C@H]3C[C@H](OC(=O)C34CC5CC(CC(O)(C5)C3)C4)[C@]12C.

What is the InChIKey of [(5R,8R,9S,10S,12S,13R,14S,17R)-12-(3-hydroxyadamantane-1-carbonyl)oxy-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] 3-hydroxyadamantane-1-carboxylate?

The InChIKey is GABHAKYKCJWXGH-QLAWSVOPSA-N. The full InChI is InChI=1S/C47H70O8/c1-27(5-10-39(48)53-4)35-8-9-36-34-7-6-32-15-33(54-40(49)44-17-28-13-29(18-44)22-46(51,21-28)25-44)11-12-42(32,2)37(34)16-38(43(35,36)3)55-41(50)45-19-30-14-31(20-45)24-47(52,23-30)26-45/h27-38,51-52H,5-26H2,1-4H3/t27-,28?,29?,30?,31?,32-,33?,34+,35-,36+,37+,38+,42+,43-,44?,45?,46?,47?/m1/s1.

What are the key properties of [(5R,8R,9S,10S,12S,13R,14S,17R)-12-(3-hydroxyadamantane-1-carbonyl)oxy-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] 3-hydroxyadamantane-1-carboxylate?

[(5R,8R,9S,10S,12S,13R,14S,17R)-12-(3-hydroxyadamantane-1-carbonyl)oxy-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] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 763.07 g/mol, XLogP of 8.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,8R,9S,10S,12S,13R,14S,17R)-12-(3-hydroxyadamantane-1-carbonyl)oxy-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] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 134166584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).