(13R,16S)-13-methyl-15-methylidene-7,11,12,14,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol

C19H22O2 — CID 91462796

IUPAC(13R,16S)-13-methyl-15-methylidene-7,11,12,14,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
SMILESC=C1C2C3=C(CC[C@]2(C)C[C@@H]1O)c1ccc(O)cc1CC3
InChIInChI=1S/C19H22O2/c1-11-17(21)10-19(2)8-7-15-14-6-4-13(20)9-12(14)3-5-16(15)18(11)19/h4,6,9,17-18,20-21H,1,3,5,7-8,10H2,2H3/t17-,18?,19+/m0/s1
InChIKeyWBWDIBXKCIGBCI-LJJQOFDWSA-N
MW282.38 g/mol
LogP3.83
Rot. Bonds

About (13R,16S)-13-methyl-15-methylidene-7,11,12,14,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol

(13R,16S)-13-methyl-15-methylidene-7,11,12,14,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol (PubChem CID 91462796) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is (13R,16S)-13-methyl-15-methylidene-7,11,12,14,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol.

Molecular Properties

Compound Name(13R,16S)-13-methyl-15-methylidene-7,11,12,14,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
PubChem CID91462796
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name(13R,16S)-13-methyl-15-methylidene-7,11,12,14,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
SMILESC=C1C2C3=C(CC[C@]2(C)C[C@@H]1O)c1ccc(O)cc1CC3
InChIInChI=1S/C19H22O2/c1-11-17(21)10-19(2)8-7-15-14-6-4-13(20)9-12(14)3-5-16(15)18(11)19/h4,6,9,17-18,20-21H,1,3,5,7-8,10H2,2H3/t17-,18?,19+/m0/s1
InChIKeyWBWDIBXKCIGBCI-LJJQOFDWSA-N
XLogP3.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (13R,16S)-13-methyl-15-methylidene-7,11,12,14,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
The IUPAC name of (13R,16S)-13-methyl-15-methylidene-7,11,12,14,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol (CID 91462796) is (13R,16S)-13-methyl-15-methylidene-7,11,12,14,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol.
What is the SMILES notation for (13R,16S)-13-methyl-15-methylidene-7,11,12,14,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
The canonical SMILES for (13R,16S)-13-methyl-15-methylidene-7,11,12,14,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol is C=C1C2C3=C(CC[C@]2(C)C[C@@H]1O)c1ccc(O)cc1CC3.
What is the InChIKey of (13R,16S)-13-methyl-15-methylidene-7,11,12,14,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
The InChIKey is WBWDIBXKCIGBCI-LJJQOFDWSA-N. The full InChI is InChI=1S/C19H22O2/c1-11-17(21)10-19(2)8-7-15-14-6-4-13(20)9-12(14)3-5-16(15)18(11)19/h4,6,9,17-18,20-21H,1,3,5,7-8,10H2,2H3/t17-,18?,19+/m0/s1.
What are the key properties of (13R,16S)-13-methyl-15-methylidene-7,11,12,14,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
(13R,16S)-13-methyl-15-methylidene-7,11,12,14,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol has a molecular weight of 282.38 g/mol, XLogP of 3.83, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,16S)-13-methyl-15-methylidene-7,11,12,14,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol is sourced from PubChem (CID 91462796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).