13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol

C18H24O3 — CID 1743

IUPAC13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol
SMILESCC12CCC3c4ccc(O)c(O)c4CCC3C1CCC2O
InChIInChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3
InChIKeyQOZFCKXEVSGWGS-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.31
Rot. Bonds

About 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol

13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol (PubChem CID 1743) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol.

Molecular Properties

Compound Name13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol
PubChem CID1743
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol
SMILESCC12CCC3c4ccc(O)c(O)c4CCC3C1CCC2O
InChIInChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3
InChIKeyQOZFCKXEVSGWGS-UHFFFAOYSA-N
XLogP3.31
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(8R,9R,13S,14S,17S)-4-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 92534226
(13S,17S)-13-methyl-4-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 135019011
(8R,9S,13S,14S,17S)-4-(3-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10592550
(13S,17S)-13-methyl-4-(trideuteriomethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 71750084
(8R,9S,13S,14S,17S)-13-methyl-4-(trideuterio(113C)methoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 76973776
(8R,9S,13S,14S,17S)-16,16,17-trideuterio-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,4,17-triol
CID 71749011
2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;3,4-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,3,17-triol;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol
CID 161249963
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8S,9S,13S,14R,17S)-2,4-dibromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124541701
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246

Frequently Asked Questions

What is the IUPAC name of 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol?
The IUPAC name of 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol (CID 1743) is 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol.
What is the SMILES notation for 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol?
The canonical SMILES for 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol is CC12CCC3c4ccc(O)c(O)c4CCC3C1CCC2O.
What is the InChIKey of 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol?
The InChIKey is QOZFCKXEVSGWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3.
What are the key properties of 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol?
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol has a molecular weight of 288.39 g/mol, XLogP of 3.31, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol is sourced from PubChem (CID 1743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).