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

C19H30O3 — CID 90949585

IUPAC(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1,7-triol
SMILESC[C@@]12CCC[C@H]1[C@@H]1C(O)C=C3CCCC(O)(O)[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H30O3/c1-17-8-4-6-13(17)16-14(7-10-17)18(2)12(11-15(16)20)5-3-9-19(18,21)22/h11,13-16,20-22H,3-10H2,1-2H3/t13-,14-,15?,16-,17-,18-/m0/s1
InChIKeyRYBHKJNMORWLNS-WAIDEDKFSA-N
MW306.45 g/mol
LogP2.99
Rot. Bonds

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

(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1,7-triol (PubChem CID 90949585) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1,7-triol.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1,7-triol
PubChem CID90949585
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1,7-triol
SMILESC[C@@]12CCC[C@H]1[C@@H]1C(O)C=C3CCCC(O)(O)[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H30O3/c1-17-8-4-6-13(17)16-14(7-10-17)18(2)12(11-15(16)20)5-3-9-19(18,21)22/h11,13-16,20-22H,3-10H2,1-2H3/t13-,14-,15?,16-,17-,18-/m0/s1
InChIKeyRYBHKJNMORWLNS-WAIDEDKFSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one
CID 67460270
(8S,9R,10R,13S,14S)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70622313
(9S,10R,13S,14R)-7-amino-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,1-diol
CID 69493031
(8S,9S,10R,13R,14S,16R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol
CID 67024931
(8S,9S,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-3,4,7,8,9,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-11-one
CID 67107220
(4S,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 143298757
(8S,9S,10R,13S,14S)-1,1,2-trihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one
CID 121452154
[(7R,8R,9S,10R,13R,14S)-7-hydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
CID 141339359
(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 45043725
(8S,9S,10R,13S,14S)-2,2-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22797419
(7S,8R,9S,10R,13S,14S,16R,17R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-diol
CID 10125620
(8R,9S,10R,13S,14S,16S)-16-fluoro-7-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 86591134

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1,7-triol?
The IUPAC name of (8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1,7-triol (CID 90949585) is (8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1,7-triol.
What is the SMILES notation for (8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1,7-triol?
The canonical SMILES for (8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1,7-triol is C[C@@]12CCC[C@H]1[C@@H]1C(O)C=C3CCCC(O)(O)[C@]3(C)[C@H]1CC2.
What is the InChIKey of (8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1,7-triol?
The InChIKey is RYBHKJNMORWLNS-WAIDEDKFSA-N. The full InChI is InChI=1S/C19H30O3/c1-17-8-4-6-13(17)16-14(7-10-17)18(2)12(11-15(16)20)5-3-9-19(18,21)22/h11,13-16,20-22H,3-10H2,1-2H3/t13-,14-,15?,16-,17-,18-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1,7-triol?
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1,7-triol has a molecular weight of 306.45 g/mol, XLogP of 2.99, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1,7-triol is sourced from PubChem (CID 90949585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).