(3S,5S,6R,7R,9S,10R,13S,14S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol

C25H34O3 — CID 118696638

IUPAC(3S,5S,6R,7R,9S,10R,13S,14S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
SMILESC[C@]12CC[C@H](O)C[C@@H]1[C@@H](O)C(O)C1[C@@H]2CC[C@]2(C)C(c3ccccc3)=CC[C@@H]12
InChIInChI=1S/C25H34O3/c1-24-13-11-19-21(18(24)9-8-17(24)15-6-4-3-5-7-15)23(28)22(27)20-14-16(26)10-12-25(19,20)2/h3-8,16,18-23,26-28H,9-14H2,1-2H3/t16-,18-,19-,20+,21?,22+,23?,24+,25+/m0/s1
InChIKeyGCMLSSPMOMNXCM-DSYGQAIFSA-N
MW382.54 g/mol
LogP4.03
Rot. Bonds1

About (3S,5S,6R,7R,9S,10R,13S,14S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol

(3S,5S,6R,7R,9S,10R,13S,14S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol (PubChem CID 118696638) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is (3S,5S,6R,7R,9S,10R,13S,14S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol.

Molecular Properties

Compound Name(3S,5S,6R,7R,9S,10R,13S,14S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
PubChem CID118696638
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name(3S,5S,6R,7R,9S,10R,13S,14S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
SMILESC[C@]12CC[C@H](O)C[C@@H]1[C@@H](O)C(O)C1[C@@H]2CC[C@]2(C)C(c3ccccc3)=CC[C@@H]12
InChIInChI=1S/C25H34O3/c1-24-13-11-19-21(18(24)9-8-17(24)15-6-4-3-5-7-15)23(28)22(27)20-14-16(26)10-12-25(19,20)2/h3-8,16,18-23,26-28H,9-14H2,1-2H3/t16-,18-,19-,20+,21?,22+,23?,24+,25+/m0/s1
InChIKeyGCMLSSPMOMNXCM-DSYGQAIFSA-N
XLogP4.03
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S,5S,6R,7R,9S,10R,13S,14S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol with MolForge

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Related Compounds

(6,7-dihydroxy-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 118691087
3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-phenyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-4-methylcyclohexan-1-ol
CID 123673616
(2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-17-phenyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-17-ene
CID 130376997
(3R,6R,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7,17-tetrol
CID 161393007
(3S,5S,6R,7R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,6,7-triol
CID 130227125
(3S,5S,6R,7R,8R,9S,10R,13S,14S)-3,6,7-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11782257
(10S,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146157849
(3R,6R,7S,10R,13S)-17-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
CID 167134880
(3R)-3-[(3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 118701766
(8R,9R,10S,13S,14S)-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 69000049
(3S,6Z,10R,13S)-6-hydroxyimino-10,13-dimethyl-17-pyridin-3-yl-1,2,3,4,5,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 175670497
[(3S,10R,13S)-6,7-dihydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 10202727

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6R,7R,9S,10R,13S,14S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol?
The IUPAC name of (3S,5S,6R,7R,9S,10R,13S,14S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol (CID 118696638) is (3S,5S,6R,7R,9S,10R,13S,14S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol.
What is the SMILES notation for (3S,5S,6R,7R,9S,10R,13S,14S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol?
The canonical SMILES for (3S,5S,6R,7R,9S,10R,13S,14S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol is C[C@]12CC[C@H](O)C[C@@H]1[C@@H](O)C(O)C1[C@@H]2CC[C@]2(C)C(c3ccccc3)=CC[C@@H]12.
What is the InChIKey of (3S,5S,6R,7R,9S,10R,13S,14S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol?
The InChIKey is GCMLSSPMOMNXCM-DSYGQAIFSA-N. The full InChI is InChI=1S/C25H34O3/c1-24-13-11-19-21(18(24)9-8-17(24)15-6-4-3-5-7-15)23(28)22(27)20-14-16(26)10-12-25(19,20)2/h3-8,16,18-23,26-28H,9-14H2,1-2H3/t16-,18-,19-,20+,21?,22+,23?,24+,25+/m0/s1.
What are the key properties of (3S,5S,6R,7R,9S,10R,13S,14S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol?
(3S,5S,6R,7R,9S,10R,13S,14S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol has a molecular weight of 382.54 g/mol, XLogP of 4.03, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R,7R,9S,10R,13S,14S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol is sourced from PubChem (CID 118696638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).