(8R,9R,10R,13S,14S)-17-benzyl-17-hydroxy-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4-dione

C26H34O3 — CID 90720449

IUPAC(8R,9R,10R,13S,14S)-17-benzyl-17-hydroxy-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4-dione
SMILESC[C@]12CCC(=O)C(=O)C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)Cc1ccccc1
InChIInChI=1S/C26H34O3/c1-24-13-12-22(27)23(28)21(24)9-8-18-19(24)10-14-25(2)20(18)11-15-26(25,29)16-17-6-4-3-5-7-17/h3-7,18-21,29H,8-16H2,1-2H3/t18-,19-,20+,21?,24-,25+,26?/m1/s1
InChIKeyNZRHVSCVLKOHCV-WQXJRPDSSA-N
MW394.56 g/mol
LogP4.75
Rot. Bonds2

About (8R,9R,10R,13S,14S)-17-benzyl-17-hydroxy-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4-dione

(8R,9R,10R,13S,14S)-17-benzyl-17-hydroxy-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4-dione (PubChem CID 90720449) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-17-benzyl-17-hydroxy-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4-dione.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-17-benzyl-17-hydroxy-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4-dione
PubChem CID90720449
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Name(8R,9R,10R,13S,14S)-17-benzyl-17-hydroxy-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4-dione
SMILESC[C@]12CCC(=O)C(=O)C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)Cc1ccccc1
InChIInChI=1S/C26H34O3/c1-24-13-12-22(27)23(28)21(24)9-8-18-19(24)10-14-25(2)20(18)11-15-26(25,29)16-17-6-4-3-5-7-17/h3-7,18-21,29H,8-16H2,1-2H3/t18-,19-,20+,21?,24-,25+,26?/m1/s1
InChIKeyNZRHVSCVLKOHCV-WQXJRPDSSA-N
XLogP4.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (8R,9R,10R,13S,14S)-17-benzyl-17-hydroxy-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4-dione with MolForge

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Related Compounds

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CID 2751561
[(3S,5R,8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162813555
(1R,2S,11R,12S,16S)-4-benzyl-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 88760950
(1R,2S,11R,12S,16S)-6-benzyl-2,15,16-trimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 88762503
(8R,9R,10S,13S,14S)-17-hydroxy-10-(hydroxymethyl)-13-methyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-dione
CID 57008061
(1R,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-1-prop-2-enyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one
CID 67764423
(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66574395
1-[(5S)-17-benzyl-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol
CID 129162666
(8S,9S,10R,13S,14S,17R)-17-ethyl-17-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-1,4-dione
CID 90474403
(2Z,8R,9S,10R,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 118730069
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10597607
3-[(5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl propanoate
CID 13132651

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-17-benzyl-17-hydroxy-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4-dione?
The IUPAC name of (8R,9R,10R,13S,14S)-17-benzyl-17-hydroxy-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4-dione (CID 90720449) is (8R,9R,10R,13S,14S)-17-benzyl-17-hydroxy-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4-dione.
What is the SMILES notation for (8R,9R,10R,13S,14S)-17-benzyl-17-hydroxy-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4-dione?
The canonical SMILES for (8R,9R,10R,13S,14S)-17-benzyl-17-hydroxy-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4-dione is C[C@]12CCC(=O)C(=O)C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)Cc1ccccc1.
What is the InChIKey of (8R,9R,10R,13S,14S)-17-benzyl-17-hydroxy-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4-dione?
The InChIKey is NZRHVSCVLKOHCV-WQXJRPDSSA-N. The full InChI is InChI=1S/C26H34O3/c1-24-13-12-22(27)23(28)21(24)9-8-18-19(24)10-14-25(2)20(18)11-15-26(25,29)16-17-6-4-3-5-7-17/h3-7,18-21,29H,8-16H2,1-2H3/t18-,19-,20+,21?,24-,25+,26?/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S)-17-benzyl-17-hydroxy-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4-dione?
(8R,9R,10R,13S,14S)-17-benzyl-17-hydroxy-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4-dione has a molecular weight of 394.56 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-17-benzyl-17-hydroxy-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4-dione is sourced from PubChem (CID 90720449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).