2-[(4-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-4,5-dimethyl-2,3-dihydropyran-6-one

C27H36O4 — CID 170229124

IUPAC2-[(4-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-4,5-dimethyl-2,3-dihydropyran-6-one
SMILESCC1=C(C)C(=O)OC(CC2CCC3C4CC=C5C(O)C=CC(=O)C5(C)C4CCC23C)C1
InChIInChI=1S/C27H36O4/c1-15-13-18(31-25(30)16(15)2)14-17-5-7-20-19-6-8-22-23(28)9-10-24(29)27(22,4)21(19)11-12-26(17,20)3/h8-10,17-21,23,28H,5-7,11-14H2,1-4H3
InChIKeySWMPPZAOHLTFDB-UHFFFAOYSA-N
MW424.58 g/mol
LogP4.92
Rot. Bonds2

About 2-[(4-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-4,5-dimethyl-2,3-dihydropyran-6-one

2-[(4-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-4,5-dimethyl-2,3-dihydropyran-6-one (PubChem CID 170229124) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is 2-[(4-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-4,5-dimethyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[(4-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-4,5-dimethyl-2,3-dihydropyran-6-one
PubChem CID170229124
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name2-[(4-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-4,5-dimethyl-2,3-dihydropyran-6-one
SMILESCC1=C(C)C(=O)OC(CC2CCC3C4CC=C5C(O)C=CC(=O)C5(C)C4CCC23C)C1
InChIInChI=1S/C27H36O4/c1-15-13-18(31-25(30)16(15)2)14-17-5-7-20-19-6-8-22-23(28)9-10-24(29)27(22,4)21(19)11-12-26(17,20)3/h8-10,17-21,23,28H,5-7,11-14H2,1-4H3
InChIKeySWMPPZAOHLTFDB-UHFFFAOYSA-N
XLogP4.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(2R)-2-[(1R)-1-hydroxy-1-[(4S,8S,9S,10R,13S,14S,17S)-4-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 169180515
(6R,9R,13R,17S)-6-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-17-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione
CID 11754279
2-[1-(4,16-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 75244688
(2R)-2-[(1R)-1-[(4S,8S,9S,10R,13S,14S,17S)-4,17-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 102049520
2-[(1R)-1-[(4S,10R,13R,14R)-4,14-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 10298901
(8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-1,4-dione
CID 164617491
[(4S,8R,9S,10R,13R,14R,17S)-17-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4,14,17-trihydroxy-10-methyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 164621704
(2R)-2-[(1R)-1-[(4S,7R,8S,9S,10R,13R,14S,17S)-4,7-dihydroxy-13-(hydroxymethyl)-10-methyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 155552847
(2R)-2-[(1R)-1-[(4S,8R,9S,10R,13R,14R,17S)-4,14-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 15411316
(2S)-2-[(1R)-1-[(4S,5R,6S,8S,9S,10R,13S,14S,17S)-6-chloro-4,5-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 162887736
15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-2,6-dihydroxy-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 123624509
(1S,2R,6S,7R,9R,11S,12S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 171124728

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-4,5-dimethyl-2,3-dihydropyran-6-one?
The IUPAC name of 2-[(4-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-4,5-dimethyl-2,3-dihydropyran-6-one (CID 170229124) is 2-[(4-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-4,5-dimethyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[(4-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-4,5-dimethyl-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[(4-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-4,5-dimethyl-2,3-dihydropyran-6-one is CC1=C(C)C(=O)OC(CC2CCC3C4CC=C5C(O)C=CC(=O)C5(C)C4CCC23C)C1.
What is the InChIKey of 2-[(4-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-4,5-dimethyl-2,3-dihydropyran-6-one?
The InChIKey is SWMPPZAOHLTFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4/c1-15-13-18(31-25(30)16(15)2)14-17-5-7-20-19-6-8-22-23(28)9-10-24(29)27(22,4)21(19)11-12-26(17,20)3/h8-10,17-21,23,28H,5-7,11-14H2,1-4H3.
What are the key properties of 2-[(4-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-4,5-dimethyl-2,3-dihydropyran-6-one?
2-[(4-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-4,5-dimethyl-2,3-dihydropyran-6-one has a molecular weight of 424.58 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-4,5-dimethyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 170229124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).