[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4-(1,3-dioxoisoindol-2-yl)butan-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

C37H49NO8 — CID 155936528

About [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4-(1,3-dioxoisoindol-2-yl)butan-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

[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4-(1,3-dioxoisoindol-2-yl)butan-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 155936528) has the molecular formula C37H49NO8 and a molecular weight of 635.80 g/mol. Its IUPAC name is [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4-(1,3-dioxoisoindol-2-yl)butan-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: [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4-(1,3-dioxoisoindol-2-yl)butan-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: 155936528
• Molecular Formula: C37H49NO8
• Molecular Weight: 635.80 g/mol
• Exact Mass: 635.35
• IUPAC Name: [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4-(1,3-dioxoisoindol-2-yl)butan-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)CCN3C(=O)c4ccccc4C3=O)CC[C@@H]12
• InChI: InChI=1S/C37H49NO8/c1-20(14-16-38-34(42)26-9-7-8-10-27(26)35(38)43)28-11-12-29-33-30(19-32(37(28,29)6)46-23(4)41)36(5)15-13-25(44-21(2)39)17-24(36)18-31(33)45-22(3)40/h7-10,20,24-25,28-33H,11-19H2,1-6H3/t20-,24+,25-,28-,29+,30+,31-,32+,33+,36+,37-/m1/s1
• InChIKey: SVFDLRHYXBAUIN-SZKJSYGRSA-N
• XLogP: 5.98
• TPSA: 116.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.80
LogP ≤ 5	5.98
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4-(1,3-dioxoisoindol-2-yl)butan-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 [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4-(1,3-dioxoisoindol-2-yl)butan-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 155936528) is [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4-(1,3-dioxoisoindol-2-yl)butan-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 [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4-(1,3-dioxoisoindol-2-yl)butan-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 [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4-(1,3-dioxoisoindol-2-yl)butan-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)CCN3C(=O)c4ccccc4C3=O)CC[C@@H]12.

What is the InChIKey of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4-(1,3-dioxoisoindol-2-yl)butan-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 SVFDLRHYXBAUIN-SZKJSYGRSA-N. The full InChI is InChI=1S/C37H49NO8/c1-20(14-16-38-34(42)26-9-7-8-10-27(26)35(38)43)28-11-12-29-33-30(19-32(37(28,29)6)46-23(4)41)36(5)15-13-25(44-21(2)39)17-24(36)18-31(33)45-22(3)40/h7-10,20,24-25,28-33H,11-19H2,1-6H3/t20-,24+,25-,28-,29+,30+,31-,32+,33+,36+,37-/m1/s1.

What are the key properties of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4-(1,3-dioxoisoindol-2-yl)butan-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?

[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-17-[(2R)-4-(1,3-dioxoisoindol-2-yl)butan-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 635.80 g/mol, XLogP of 5.98, 7 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-diacetyloxy-17-[(2R)-4-(1,3-dioxoisoindol-2-yl)butan-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 155936528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).