(4R)-4-[(5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one

C23H34O3 — CID 70626491

IUPAC(4R)-4-[(5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
SMILESC[C@]12C=CCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@@H]3COC(=O)C3)CC[C@]12O
InChIInChI=1S/C23H34O3/c1-21-10-4-3-5-16(21)6-7-19-18(21)8-11-22(2)17(9-12-23(19,22)25)15-13-20(24)26-14-15/h4,10,15-19,25H,3,5-9,11-14H2,1-2H3/t15-,16+,17+,18-,19+,21-,22+,23-/m0/s1
InChIKeyUEPDGFHUPHYSDA-VDUHJXGYSA-N
MW358.52 g/mol
LogP4.49
Rot. Bonds1

About (4R)-4-[(5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one

(4R)-4-[(5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one (PubChem CID 70626491) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is (4R)-4-[(5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one.

Molecular Properties

Compound Name(4R)-4-[(5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
PubChem CID70626491
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name(4R)-4-[(5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
SMILESC[C@]12C=CCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@@H]3COC(=O)C3)CC[C@]12O
InChIInChI=1S/C23H34O3/c1-21-10-4-3-5-16(21)6-7-19-18(21)8-11-22(2)17(9-12-23(19,22)25)15-13-20(24)26-14-15/h4,10,15-19,25H,3,5-9,11-14H2,1-2H3/t15-,16+,17+,18-,19+,21-,22+,23-/m0/s1
InChIKeyUEPDGFHUPHYSDA-VDUHJXGYSA-N
XLogP4.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-4-[(5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one with MolForge

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Related Compounds

(8S,9S,10S,13S,14R,17R)-13-methyl-17-[(3R)-5-oxooxolan-3-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 88798354
4-[1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 142012397
(4R)-4-[(3S,5R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 131769932
4-(3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)oxolan-2-one
CID 5259544
(8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthrene-17,17-diol
CID 69397999
(4aR,7R,7aR)-7-hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
CID 10964936
(4R)-4-[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxolan-2-one
CID 163055360
4-[(8R,9S,13R,14R)-11,14-dihydroxy-3-methoxy-13-methyl-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 57363650
4-[(5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 91370794
(4R)-4-[(8R,9S,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 152743413
(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67784747
2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 70600906

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The IUPAC name of (4R)-4-[(5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one (CID 70626491) is (4R)-4-[(5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one.
What is the SMILES notation for (4R)-4-[(5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The canonical SMILES for (4R)-4-[(5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one is C[C@]12C=CCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@@H]3COC(=O)C3)CC[C@]12O.
What is the InChIKey of (4R)-4-[(5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The InChIKey is UEPDGFHUPHYSDA-VDUHJXGYSA-N. The full InChI is InChI=1S/C23H34O3/c1-21-10-4-3-5-16(21)6-7-19-18(21)8-11-22(2)17(9-12-23(19,22)25)15-13-20(24)26-14-15/h4,10,15-19,25H,3,5-9,11-14H2,1-2H3/t15-,16+,17+,18-,19+,21-,22+,23-/m0/s1.
What are the key properties of (4R)-4-[(5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one?
(4R)-4-[(5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one has a molecular weight of 358.52 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one is sourced from PubChem (CID 70626491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).