13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,12-diol

C21H28O2 — CID 123427743

IUPAC13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,12-diol
SMILESCCC=C1CCC2C3CCc4cc(O)ccc4C3CC(O)C12C
InChIInChI=1S/C21H28O2/c1-3-4-14-6-10-19-17-8-5-13-11-15(22)7-9-16(13)18(17)12-20(23)21(14,19)2/h4,7,9,11,17-20,22-23H,3,5-6,8,10,12H2,1-2H3
InChIKeyLARCHSBYVUKRAM-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.56
Rot. Bonds1

About 13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,12-diol

13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,12-diol (PubChem CID 123427743) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,12-diol.

Molecular Properties

Compound Name13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,12-diol
PubChem CID123427743
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,12-diol
SMILESCCC=C1CCC2C3CCc4cc(O)ccc4C3CC(O)C12C
InChIInChI=1S/C21H28O2/c1-3-4-14-6-10-19-17-8-5-13-11-15(22)7-9-16(13)18(17)12-20(23)21(14,19)2/h4,7,9,11,17-20,22-23H,3,5-6,8,10,12H2,1-2H3
InChIKeyLARCHSBYVUKRAM-UHFFFAOYSA-N
XLogP4.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.56
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

(8R,9S,12R,13R,14S)-3,12-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22295796
(13S,17Z)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 59958317
(8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 53325737
(17E)-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 66959776
(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007
(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
(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
(13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 5317223
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
(8S,9S,13S,14S)-17-[2-[2-(dimethylamino)propan-2-yloxy]ethylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 54405250
(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

Frequently Asked Questions

What is the IUPAC name of 13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,12-diol?
The IUPAC name of 13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,12-diol (CID 123427743) is 13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,12-diol.
What is the SMILES notation for 13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,12-diol?
The canonical SMILES for 13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,12-diol is CCC=C1CCC2C3CCc4cc(O)ccc4C3CC(O)C12C.
What is the InChIKey of 13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,12-diol?
The InChIKey is LARCHSBYVUKRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-3-4-14-6-10-19-17-8-5-13-11-15(22)7-9-16(13)18(17)12-20(23)21(14,19)2/h4,7,9,11,17-20,22-23H,3,5-6,8,10,12H2,1-2H3.
What are the key properties of 13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,12-diol?
13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,12-diol has a molecular weight of 312.45 g/mol, XLogP of 4.56, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,12-diol is sourced from PubChem (CID 123427743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).