(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

C28H38O6 — CID 102049520

IUPAC(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
SMILESCC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4CC=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1
InChIInChI=1S/C28H38O6/c1-15-13-23(34-25(32)18(15)14-29)16(2)28(33)12-10-19-17-5-6-21-22(30)7-8-24(31)27(21,4)20(17)9-11-26(19,28)3/h6-8,16-17,19-20,22-23,29-30,33H,5,9-14H2,1-4H3/t16-,17+,19+,20+,22+,23-,26+,27-,28+/m1/s1
InChIKeyUSOMAXFKOLHZHW-SHQGZYLMSA-N
MW470.61 g/mol
LogP3.26
Rot. Bonds3

About (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

(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 (PubChem CID 102049520) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102049520
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Name(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
SMILESCC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4CC=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1
InChIInChI=1S/C28H38O6/c1-15-13-23(34-25(32)18(15)14-29)16(2)28(33)12-10-19-17-5-6-21-22(30)7-8-24(31)27(21,4)20(17)9-11-26(19,28)3/h6-8,16-17,19-20,22-23,29-30,33H,5,9-14H2,1-4H3/t16-,17+,19+,20+,22+,23-,26+,27-,28+/m1/s1
InChIKeyUSOMAXFKOLHZHW-SHQGZYLMSA-N
XLogP3.26
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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,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
2-[1-(10,13-dimethyl-1-oxo-2,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 163025395
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
(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
(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
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
2-[1-(1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 72999858
2-[(1R)-1-[(2S,4S,5S,10R,14S,15S)-5,15-dihydroxy-10,14-dimethyl-9-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-enyl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 143096772
(1R,2R,6S,7R,9R,11R,12S,15S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 163048254
(2R,6R,7R,9R,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 58443792
(1S,2R,6S,7R,9R,11S,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 5287384

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4CC=C5[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1.
What is the InChIKey of (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?
The InChIKey is USOMAXFKOLHZHW-SHQGZYLMSA-N. The full InChI is InChI=1S/C28H38O6/c1-15-13-23(34-25(32)18(15)14-29)16(2)28(33)12-10-19-17-5-6-21-22(30)7-8-24(31)27(21,4)20(17)9-11-26(19,28)3/h6-8,16-17,19-20,22-23,29-30,33H,5,9-14H2,1-4H3/t16-,17+,19+,20+,22+,23-,26+,27-,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.61 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102049520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).