[(7S,8S,11R,13S,14S,17R)-11-(4-acetamidophenyl)-17-ethenyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-7-yl] acetate

C30H35NO5 — CID 88982107

IUPAC[(7S,8S,11R,13S,14S,17R)-11-(4-acetamidophenyl)-17-ethenyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESC=C[C@]1(O)CC[C@H]2[C@H]3C(=C4CCC(=O)C=C4C[C@@H]3OC(C)=O)[C@@H](c3ccc(NC(C)=O)cc3)C[C@@]21C
InChIInChI=1S/C30H35NO5/c1-5-30(35)13-12-25-28-26(36-18(3)33)15-20-14-22(34)10-11-23(20)27(28)24(16-29(25,30)4)19-6-8-21(9-7-19)31-17(2)32/h5-9,14,24-26,28,35H,1,10-13,15-16H2,2-4H3,(H,31,32)/t24-,25+,26+,28-,29+,30+/m1/s1
InChIKeyGOBKRPWXDANQRH-QYUJCBMPSA-N
MW489.61 g/mol
LogP5.00
Rot. Bonds4

About [(7S,8S,11R,13S,14S,17R)-11-(4-acetamidophenyl)-17-ethenyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-7-yl] acetate

[(7S,8S,11R,13S,14S,17R)-11-(4-acetamidophenyl)-17-ethenyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 88982107) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is [(7S,8S,11R,13S,14S,17R)-11-(4-acetamidophenyl)-17-ethenyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

Compound Name[(7S,8S,11R,13S,14S,17R)-11-(4-acetamidophenyl)-17-ethenyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-7-yl] acetate
PubChem CID88982107
Molecular FormulaC30H35NO5
Molecular Weight489.61 g/mol
Exact Mass489.25
IUPAC Name[(7S,8S,11R,13S,14S,17R)-11-(4-acetamidophenyl)-17-ethenyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESC=C[C@]1(O)CC[C@H]2[C@H]3C(=C4CCC(=O)C=C4C[C@@H]3OC(C)=O)[C@@H](c3ccc(NC(C)=O)cc3)C[C@@]21C
InChIInChI=1S/C30H35NO5/c1-5-30(35)13-12-25-28-26(36-18(3)33)15-20-14-22(34)10-11-23(20)27(28)24(16-29(25,30)4)19-6-8-21(9-7-19)31-17(2)32/h5-9,14,24-26,28,35H,1,10-13,15-16H2,2-4H3,(H,31,32)/t24-,25+,26+,28-,29+,30+/m1/s1
InChIKeyGOBKRPWXDANQRH-QYUJCBMPSA-N
XLogP5.00
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(7S,8S,11R,13S,14S,17R)-11-(4-acetamidophenyl)-17-ethenyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S,8S,11R,13S,14S,17R)-11-(4-acetamidophenyl)-17-ethenyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-7-yl] acetate?
The IUPAC name of [(7S,8S,11R,13S,14S,17R)-11-(4-acetamidophenyl)-17-ethenyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-7-yl] acetate (CID 88982107) is [(7S,8S,11R,13S,14S,17R)-11-(4-acetamidophenyl)-17-ethenyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-7-yl] acetate.
What is the SMILES notation for [(7S,8S,11R,13S,14S,17R)-11-(4-acetamidophenyl)-17-ethenyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-7-yl] acetate?
The canonical SMILES for [(7S,8S,11R,13S,14S,17R)-11-(4-acetamidophenyl)-17-ethenyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-7-yl] acetate is C=C[C@]1(O)CC[C@H]2[C@H]3C(=C4CCC(=O)C=C4C[C@@H]3OC(C)=O)[C@@H](c3ccc(NC(C)=O)cc3)C[C@@]21C.
What is the InChIKey of [(7S,8S,11R,13S,14S,17R)-11-(4-acetamidophenyl)-17-ethenyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-7-yl] acetate?
The InChIKey is GOBKRPWXDANQRH-QYUJCBMPSA-N. The full InChI is InChI=1S/C30H35NO5/c1-5-30(35)13-12-25-28-26(36-18(3)33)15-20-14-22(34)10-11-23(20)27(28)24(16-29(25,30)4)19-6-8-21(9-7-19)31-17(2)32/h5-9,14,24-26,28,35H,1,10-13,15-16H2,2-4H3,(H,31,32)/t24-,25+,26+,28-,29+,30+/m1/s1.
What are the key properties of [(7S,8S,11R,13S,14S,17R)-11-(4-acetamidophenyl)-17-ethenyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-7-yl] acetate?
[(7S,8S,11R,13S,14S,17R)-11-(4-acetamidophenyl)-17-ethenyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 489.61 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8S,11R,13S,14S,17R)-11-(4-acetamidophenyl)-17-ethenyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 88982107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).