5-(1-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyran-2-one

C24H34O3 — CID 141357654

IUPAC5-(1-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyran-2-one
SMILESCC12CCC3C(CCC4CCCC(O)C43C)C1CCC2c1ccc(=O)oc1
InChIInChI=1S/C24H34O3/c1-23-13-12-20-17(8-7-16-4-3-5-21(25)24(16,20)2)19(23)10-9-18(23)15-6-11-22(26)27-14-15/h6,11,14,16-21,25H,3-5,7-10,12-13H2,1-2H3
InChIKeyNYTMNUDQPVAPSN-UHFFFAOYSA-N
MW370.53 g/mol
LogP5.13
Rot. Bonds1

About 5-(1-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyran-2-one

5-(1-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyran-2-one (PubChem CID 141357654) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is 5-(1-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyran-2-one.

Molecular Properties

Compound Name5-(1-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyran-2-one
PubChem CID141357654
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name5-(1-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyran-2-one
SMILESCC12CCC3C(CCC4CCCC(O)C43C)C1CCC2c1ccc(=O)oc1
InChIInChI=1S/C24H34O3/c1-23-13-12-20-17(8-7-16-4-3-5-21(25)24(16,20)2)19(23)10-9-18(23)15-6-11-22(26)27-14-15/h6,11,14,16-21,25H,3-5,7-10,12-13H2,1-2H3
InChIKeyNYTMNUDQPVAPSN-UHFFFAOYSA-N
XLogP5.13
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(1-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyran-2-one with MolForge

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Related Compounds

[1-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminopropanoate
CID 140566239
5-[(8S,9S,10R,13S,14R,17S)-1-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 69273240
5-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 56609210
5-[(8S,9S,10R,13S,14R,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 67108735
1-[(8S,9S,10S,13S,14S,17S)-1-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 57172337
1-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 141412105
5-[(3S,5S,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 162944552
(3S,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70045955
5-[(1S,2S,4S,6R,7R,10R,11S,14S,16S)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 124744704
5-[(1S,2R,4S,6S,7S,10R,11R,14R,16S)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 154831992
5-[(3R,5S,8S,9S,10S,11R,13R,14S,15R,17S)-3,11,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 99573208
(8S,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-ol
CID 21119853

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyran-2-one?
The IUPAC name of 5-(1-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyran-2-one (CID 141357654) is 5-(1-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyran-2-one.
What is the SMILES notation for 5-(1-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyran-2-one?
The canonical SMILES for 5-(1-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyran-2-one is CC12CCC3C(CCC4CCCC(O)C43C)C1CCC2c1ccc(=O)oc1.
What is the InChIKey of 5-(1-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyran-2-one?
The InChIKey is NYTMNUDQPVAPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O3/c1-23-13-12-20-17(8-7-16-4-3-5-21(25)24(16,20)2)19(23)10-9-18(23)15-6-11-22(26)27-14-15/h6,11,14,16-21,25H,3-5,7-10,12-13H2,1-2H3.
What are the key properties of 5-(1-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyran-2-one?
5-(1-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyran-2-one has a molecular weight of 370.53 g/mol, XLogP of 5.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pyran-2-one is sourced from PubChem (CID 141357654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).