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

C19H30O2 — CID 12020354

IUPAC(3S,5R,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
SMILESC[C@@]12C=CC[C@H]1[C@@H]1CC[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H30O2/c1-17-8-3-4-15(17)14-6-11-19(21)12-13(20)5-10-18(19,2)16(14)7-9-17/h3,8,13-16,20-21H,4-7,9-12H2,1-2H3/t13-,14-,15-,16-,17-,18+,19+/m0/s1
InChIKeyWWRSJEDVDHCIOI-UYYZUGKPSA-N
MW290.45 g/mol
LogP3.67
Rot. Bonds

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

(3S,5R,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5-diol (PubChem CID 12020354) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (3S,5R,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5-diol.

Molecular Properties

Compound Name(3S,5R,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
PubChem CID12020354
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(3S,5R,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
SMILESC[C@@]12C=CC[C@H]1[C@@H]1CC[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H30O2/c1-17-8-3-4-15(17)14-6-11-19(21)12-13(20)5-10-18(19,2)16(14)7-9-17/h3,8,13-16,20-21H,4-7,9-12H2,1-2H3/t13-,14-,15-,16-,17-,18+,19+/m0/s1
InChIKeyWWRSJEDVDHCIOI-UYYZUGKPSA-N
XLogP3.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,5R,10R,13S,17S)-10,13,17-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,17-triol
CID 171976768
(8S,9R,10R,13S,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,17-triol
CID 57056342
(8R,9R,10R,13S,14R)-15,16-diethyl-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,17-triol
CID 57010963
(8R,9S,10R,13R,14S)-13-methyl-2,3,4,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-5-ol
CID 67724725
(3S,8S,9R,10R,13R,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162929301
(1R,2R,3S,6S,7R,8S,11S,12R,15S,17S)-7-(3-hydroxypropyl)-8,12-dimethylpentacyclo[9.8.0.02,8.03,6.012,17]nonadecane-7,15,17-triol
CID 70375488
(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 129270470
(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 174396751
(3R,5S)-5,10,13,17,17-pentamethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171068696
(3S,5S,8R,9S,10R,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 99566382
(3R,5R,8R,9S,10R,13R,14R,17R)-17-[(1S)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124916826
(3R,5S,8R,9S,10R,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 99566264

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5-diol?
The IUPAC name of (3S,5R,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5-diol (CID 12020354) is (3S,5R,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5-diol.
What is the SMILES notation for (3S,5R,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5-diol?
The canonical SMILES for (3S,5R,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5-diol is C[C@@]12C=CC[C@H]1[C@@H]1CC[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of (3S,5R,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5-diol?
The InChIKey is WWRSJEDVDHCIOI-UYYZUGKPSA-N. The full InChI is InChI=1S/C19H30O2/c1-17-8-3-4-15(17)14-6-11-19(21)12-13(20)5-10-18(19,2)16(14)7-9-17/h3,8,13-16,20-21H,4-7,9-12H2,1-2H3/t13-,14-,15-,16-,17-,18+,19+/m0/s1.
What are the key properties of (3S,5R,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5-diol?
(3S,5R,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5-diol has a molecular weight of 290.45 g/mol, XLogP of 3.67, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5-diol is sourced from PubChem (CID 12020354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).