(2R)-2-[(1R)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-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

C28H38O4 — CID 637266

IUPAC(2R)-2-[(1R)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-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
SMILESCC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C28H38O4/c1-16-15-24(32-25(30)17(16)2)28(5,31)22-12-11-20-19-10-9-18-7-6-8-23(29)27(18,4)21(19)13-14-26(20,22)3/h6,8-9,19-22,24,31H,7,10-15H2,1-5H3/t19-,20-,21-,22-,24+,26-,27-,28+/m0/s1
InChIKeyVOFPJACKXWOYES-ZJOYFJNASA-N
MW438.61 g/mol
LogP5.31
Rot. Bonds2

About (2R)-2-[(1R)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-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

(2R)-2-[(1R)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-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 (PubChem CID 637266) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-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.

Molecular Properties

Compound Name(2R)-2-[(1R)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-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
PubChem CID637266
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name(2R)-2-[(1R)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-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
SMILESCC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1
InChIInChI=1S/C28H38O4/c1-16-15-24(32-25(30)17(16)2)28(5,31)22-12-11-20-19-10-9-18-7-6-8-23(29)27(18,4)21(19)13-14-26(20,22)3/h6,8-9,19-22,24,31H,7,10-15H2,1-5H3/t19-,20-,21-,22-,24+,26-,27-,28+/m0/s1
InChIKeyVOFPJACKXWOYES-ZJOYFJNASA-N
XLogP5.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[(1R)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-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?
The IUPAC name of (2R)-2-[(1R)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-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 637266) is (2R)-2-[(1R)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-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.
What is the SMILES notation for (2R)-2-[(1R)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-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?
The canonical SMILES for (2R)-2-[(1R)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-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 is CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1.
What is the InChIKey of (2R)-2-[(1R)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-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?
The InChIKey is VOFPJACKXWOYES-ZJOYFJNASA-N. The full InChI is InChI=1S/C28H38O4/c1-16-15-24(32-25(30)17(16)2)28(5,31)22-12-11-20-19-10-9-18-7-6-8-23(29)27(18,4)21(19)13-14-26(20,22)3/h6,8-9,19-22,24,31H,7,10-15H2,1-5H3/t19-,20-,21-,22-,24+,26-,27-,28+/m0/s1.
What are the key properties of (2R)-2-[(1R)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-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?
(2R)-2-[(1R)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-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 has a molecular weight of 438.61 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-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 is sourced from PubChem (CID 637266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).