[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4,5-dioxo-5-phenylpentan-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] acetate

C36H48O8 — CID 99572293

About [(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4,5-dioxo-5-phenylpentan-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] acetate

[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4,5-dioxo-5-phenylpentan-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] acetate (PubChem CID 99572293) has the molecular formula C36H48O8 and a molecular weight of 608.77 g/mol. Its IUPAC name is [(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4,5-dioxo-5-phenylpentan-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] acetate.

Molecular Properties

• Compound Name: [(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4,5-dioxo-5-phenylpentan-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] acetate
• PubChem CID: 99572293
• Molecular Formula: C36H48O8
• Molecular Weight: 608.77 g/mol
• Exact Mass: 608.33
• IUPAC Name: [(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4,5-dioxo-5-phenylpentan-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] acetate
• SMILES: CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CC(=O)C(=O)c3ccccc3)CC[C@@H]12
• InChI: InChI=1S/C36H48O8/c1-20(16-30(40)34(41)24-10-8-7-9-11-24)27-12-13-28-33-29(19-32(36(27,28)6)44-23(4)39)35(5)15-14-26(42-21(2)37)17-25(35)18-31(33)43-22(3)38/h7-11,20,25-29,31-33H,12-19H2,1-6H3/t20-,25-,26+,27-,28+,29+,31-,32+,33+,35+,36-/m1/s1
• InChIKey: XVYPUPYMYWLUHE-FMERAYNMSA-N
• XLogP: 6.14
• TPSA: 113.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.77
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4,5-dioxo-5-phenylpentan-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] acetate?

The IUPAC name of [(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4,5-dioxo-5-phenylpentan-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] acetate (CID 99572293) is [(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4,5-dioxo-5-phenylpentan-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] acetate.

What is the SMILES notation for [(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4,5-dioxo-5-phenylpentan-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] acetate?

The canonical SMILES for [(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4,5-dioxo-5-phenylpentan-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] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CC(=O)C(=O)c3ccccc3)CC[C@@H]12.

What is the InChIKey of [(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4,5-dioxo-5-phenylpentan-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] acetate?

The InChIKey is XVYPUPYMYWLUHE-FMERAYNMSA-N. The full InChI is InChI=1S/C36H48O8/c1-20(16-30(40)34(41)24-10-8-7-9-11-24)27-12-13-28-33-29(19-32(36(27,28)6)44-23(4)39)35(5)15-14-26(42-21(2)37)17-25(35)18-31(33)43-22(3)38/h7-11,20,25-29,31-33H,12-19H2,1-6H3/t20-,25-,26+,27-,28+,29+,31-,32+,33+,35+,36-/m1/s1.

What are the key properties of [(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4,5-dioxo-5-phenylpentan-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] acetate?

[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4,5-dioxo-5-phenylpentan-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] acetate has a molecular weight of 608.77 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4,5-dioxo-5-phenylpentan-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] acetate is sourced from PubChem (CID 99572293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).