10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol

C20H30O2 — CID 3357660

IUPAC10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCC12C=CC(O)CC1=CCC1C2CCC2(C)C1CCC2(C)O
InChIInChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,6,9,14-17,21-22H,5,7-8,10-12H2,1-3H3
InChIKeyMQKCILYFKAJWDB-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.84
Rot. Bonds

About 10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol

10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 3357660) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID3357660
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCC12C=CC(O)CC1=CCC1C2CCC2(C)C1CCC2(C)O
InChIInChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,6,9,14-17,21-22H,5,7-8,10-12H2,1-3H3
InChIKeyMQKCILYFKAJWDB-UHFFFAOYSA-N
XLogP3.84
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium
CID 89002233
(8R,9R,10R,13S,14S)-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66709180
(1R,3S,8R,9S,10R,13S,14S,17S)-1,10,13,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70583854
(2R)-2-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-(phosphanylidynemethoxy)propanal
CID 176764055
(8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
CID 67025032
(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-ol;[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate;(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-ol;[(3R,8R,9S,10R,13S,14S)-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate;methane
CID 160531364
(8R,9S,10R,13S,14S,17S)-4-chloro-10,13,17-trimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 71314774
ethane;3,10,13-trimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]
CID 142950786
(8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70602264
(17S)-3-(hydroxymethyl)-13,17-dimethyl-10-prop-1-ynyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 143269647
[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 3085209
(10'R,13'S)-16'-bromo-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene]
CID 58129878

Frequently Asked Questions

What is the IUPAC name of 10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of 10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 3357660) is 10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for 10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for 10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol is CC12C=CC(O)CC1=CCC1C2CCC2(C)C1CCC2(C)O.
What is the InChIKey of 10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is MQKCILYFKAJWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,6,9,14-17,21-22H,5,7-8,10-12H2,1-3H3.
What are the key properties of 10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 302.46 g/mol, XLogP of 3.84, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 3357660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).