[(8R,9S,10S,13S,14S)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol

C19H30O2 — CID 66616768

IUPAC[(8R,9S,10S,13S,14S)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol
SMILESC[C@]12CCCCC1CC[C@@H]1[C@@H]2CC[C@]2(C(O)O)C=CC[C@@H]12
InChIInChI=1S/C19H30O2/c1-18-10-3-2-5-13(18)7-8-14-15(18)9-12-19(17(20)21)11-4-6-16(14)19/h4,11,13-17,20-21H,2-3,5-10,12H2,1H3/t13?,14-,15+,16+,18+,19-/m1/s1
InChIKeyHMFFMYJPAXHECM-ACSWZETESA-N
MW290.45 g/mol
LogP3.88
Rot. Bonds1

About [(8R,9S,10S,13S,14S)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol

[(8R,9S,10S,13S,14S)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol (PubChem CID 66616768) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is [(8R,9S,10S,13S,14S)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol.

Molecular Properties

Compound Name[(8R,9S,10S,13S,14S)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol
PubChem CID66616768
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name[(8R,9S,10S,13S,14S)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol
SMILESC[C@]12CCCCC1CC[C@@H]1[C@@H]2CC[C@]2(C(O)O)C=CC[C@@H]12
InChIInChI=1S/C19H30O2/c1-18-10-3-2-5-13(18)7-8-14-15(18)9-12-19(17(20)21)11-4-6-16(14)19/h4,11,13-17,20-21H,2-3,5-10,12H2,1H3/t13?,14-,15+,16+,18+,19-/m1/s1
InChIKeyHMFFMYJPAXHECM-ACSWZETESA-N
XLogP3.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R,8R,9R,10S,13S,14R,16R,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 125028365
(5R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868970
(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-16,17-diol
CID 45043776
(5R,10S,13S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 6427802
(5R,8R,9S,10S,13R,14R,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 125027733
[(8R,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-phenylmethanol
CID 57002198
(1S)-1-[(5R,8R,9S,10S,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethane-1,2-diol
CID 125028210
(5S,8S,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 7177692
(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145022140
(5R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154119295
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S,13S,14S)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol?
The IUPAC name of [(8R,9S,10S,13S,14S)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol (CID 66616768) is [(8R,9S,10S,13S,14S)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol.
What is the SMILES notation for [(8R,9S,10S,13S,14S)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol?
The canonical SMILES for [(8R,9S,10S,13S,14S)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol is C[C@]12CCCCC1CC[C@@H]1[C@@H]2CC[C@]2(C(O)O)C=CC[C@@H]12.
What is the InChIKey of [(8R,9S,10S,13S,14S)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol?
The InChIKey is HMFFMYJPAXHECM-ACSWZETESA-N. The full InChI is InChI=1S/C19H30O2/c1-18-10-3-2-5-13(18)7-8-14-15(18)9-12-19(17(20)21)11-4-6-16(14)19/h4,11,13-17,20-21H,2-3,5-10,12H2,1H3/t13?,14-,15+,16+,18+,19-/m1/s1.
What are the key properties of [(8R,9S,10S,13S,14S)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol?
[(8R,9S,10S,13S,14S)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol has a molecular weight of 290.45 g/mol, XLogP of 3.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10S,13S,14S)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol is sourced from PubChem (CID 66616768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).