(3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol

C19H30O3 — CID 69002908

IUPAC(3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol
SMILESC[C@]12C=C[C@H](O)C[C@H]1C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h5,7,11-17,20-22H,3-4,6,8-10H2,1-2H3/t11-,12-,13-,14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyQIRHLQJSOSOEDS-UKRFUPGBSA-N
MW306.45 g/mol
LogP2.50
Rot. Bonds

About (3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol

(3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol (PubChem CID 69002908) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol.

Molecular Properties

Compound Name(3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol
PubChem CID69002908
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol
SMILESC[C@]12C=C[C@H](O)C[C@H]1C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h5,7,11-17,20-22H,3-4,6,8-10H2,1-2H3/t11-,12-,13-,14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyQIRHLQJSOSOEDS-UKRFUPGBSA-N
XLogP2.50
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol with MolForge

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Related Compounds

(3S,5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 11460489
(3S,10S,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 24893786
(3S,5R,7S,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,17-diol
CID 68999577
(3R,5S,7S,8R,9S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708903
(8R,9R,10R,13S,14S)-16-fluoro-17-imino-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7-diol
CID 90715147
(8R,9R,10S,13S,14S)-3-amino-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-7,17-diol
CID 66708355
2-[(8R,9R,10R,13S,14S)-17-acetyloxy-3,7-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 67877409
(6R,8R,9S,10R,13S,14S,17S)-6-(methoxymethyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 59331903
(3S,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 86733141
(5R,7S,8R,9S,10R,13S,14S,17S)-7,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
CID 67055732
(5R,7R,8R,9S,10R,13S,14S,17S)-7,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708087
(8R,9R,10R,13S,14S)-4-(2-fluoroethynyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 91419013

Frequently Asked Questions

What is the IUPAC name of (3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol?
The IUPAC name of (3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol (CID 69002908) is (3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol.
What is the SMILES notation for (3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol?
The canonical SMILES for (3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol is C[C@]12C=C[C@H](O)C[C@H]1C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol?
The InChIKey is QIRHLQJSOSOEDS-UKRFUPGBSA-N. The full InChI is InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h5,7,11-17,20-22H,3-4,6,8-10H2,1-2H3/t11-,12-,13-,14-,15-,16-,17-,18-,19-/m0/s1.
What are the key properties of (3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol?
(3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol has a molecular weight of 306.45 g/mol, XLogP of 2.50, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol is sourced from PubChem (CID 69002908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).