5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;5-[(10R,13R,14S,17R)-14-hydroxy-3-methoxyimino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

C49H63NO8 — CID 162072033

IUPAC5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;5-[(10R,13R,14S,17R)-14-hydroxy-3-methoxyimino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILESCON=C1C=C2CCC3C(CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]34O)[C@@]2(C)CC1.C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C25H33NO4.C24H30O4/c1-23-11-8-18(26-29-3)14-17(23)5-6-21-20(23)9-12-24(2)19(10-13-25(21,24)28)16-4-7-22(27)30-15-16;1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h4,7,14-15,19-21,28H,5-6,8-13H2,1-3H3;3,6,13-14,18-20,27H,4-5,7-12H2,1-2H3/t19-,20?,21?,23+,24-,25+;18-,19?,20?,22+,23-,24+/m11/s1
InChIKeyZBFIBOGBXLWHQF-SDQVXONCSA-N
MW794.04 g/mol
LogP9.17
Rot. Bonds3

About 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;5-[(10R,13R,14S,17R)-14-hydroxy-3-methoxyimino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;5-[(10R,13R,14S,17R)-14-hydroxy-3-methoxyimino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (PubChem CID 162072033) has the molecular formula C49H63NO8 and a molecular weight of 794.04 g/mol. Its IUPAC name is 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;5-[(10R,13R,14S,17R)-14-hydroxy-3-methoxyimino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.

Molecular Properties

Compound Name5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;5-[(10R,13R,14S,17R)-14-hydroxy-3-methoxyimino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
PubChem CID162072033
Molecular FormulaC49H63NO8
Molecular Weight794.04 g/mol
Exact Mass793.46
IUPAC Name5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;5-[(10R,13R,14S,17R)-14-hydroxy-3-methoxyimino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILESCON=C1C=C2CCC3C(CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]34O)[C@@]2(C)CC1.C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C25H33NO4.C24H30O4/c1-23-11-8-18(26-29-3)14-17(23)5-6-21-20(23)9-12-24(2)19(10-13-25(21,24)28)16-4-7-22(27)30-15-16;1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h4,7,14-15,19-21,28H,5-6,8-13H2,1-3H3;3,6,13-14,18-20,27H,4-5,7-12H2,1-2H3/t19-,20?,21?,23+,24-,25+;18-,19?,20?,22+,23-,24+/m11/s1
InChIKeyZBFIBOGBXLWHQF-SDQVXONCSA-N
XLogP9.17
TPSA139.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.04
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;5-[(10R,13R,14S,17R)-14-hydroxy-3-methoxyimino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one with MolForge

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Related Compounds

ethane;5-[(3E,8R)-14-hydroxy-3-methoxyimino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 143729142
5-[(3E)-14-hydroxy-10,13-dimethyl-3-(5-piperidin-1-ylpentoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 143729159
5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(5-piperidin-1-ylpentoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 24988435
5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(4-nitrophenyl)methoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 90777133
5-[(3E,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(1-piperazin-1-ylethoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 89030868
5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[2-(4-phenylpiperidin-1-yl)ethoxyimino]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 24988777
5-[(13R,14S,17R)-14-hydroxy-3-imino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 89343760
[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] formate
CID 138469292
7-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid
CID 10459540
5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 143939780
5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 87370308
5-[(3S,10R,13R,14S,17R)-3-[[(3S,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]-methoxyamino]-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 58572327

Frequently Asked Questions

What is the IUPAC name of 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;5-[(10R,13R,14S,17R)-14-hydroxy-3-methoxyimino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
The IUPAC name of 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;5-[(10R,13R,14S,17R)-14-hydroxy-3-methoxyimino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (CID 162072033) is 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;5-[(10R,13R,14S,17R)-14-hydroxy-3-methoxyimino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.
What is the SMILES notation for 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;5-[(10R,13R,14S,17R)-14-hydroxy-3-methoxyimino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
The canonical SMILES for 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;5-[(10R,13R,14S,17R)-14-hydroxy-3-methoxyimino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is CON=C1C=C2CCC3C(CC[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]34O)[C@@]2(C)CC1.C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O.
What is the InChIKey of 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;5-[(10R,13R,14S,17R)-14-hydroxy-3-methoxyimino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
The InChIKey is ZBFIBOGBXLWHQF-SDQVXONCSA-N. The full InChI is InChI=1S/C25H33NO4.C24H30O4/c1-23-11-8-18(26-29-3)14-17(23)5-6-21-20(23)9-12-24(2)19(10-13-25(21,24)28)16-4-7-22(27)30-15-16;1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h4,7,14-15,19-21,28H,5-6,8-13H2,1-3H3;3,6,13-14,18-20,27H,4-5,7-12H2,1-2H3/t19-,20?,21?,23+,24-,25+;18-,19?,20?,22+,23-,24+/m11/s1.
What are the key properties of 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;5-[(10R,13R,14S,17R)-14-hydroxy-3-methoxyimino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;5-[(10R,13R,14S,17R)-14-hydroxy-3-methoxyimino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one has a molecular weight of 794.04 g/mol, XLogP of 9.17, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;5-[(10R,13R,14S,17R)-14-hydroxy-3-methoxyimino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is sourced from PubChem (CID 162072033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).