(8R,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthrene-3,17-diol

C19H26O2 — CID 57419017

IUPAC(8R,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C=CC(O)=CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(O)=CC[C@@H]12
InChIInChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h6-7,9,11-12,14-16,20-21H,3-5,8,10H2,1-2H3/t12?,14-,15-,16+,18-,19-/m0/s1
InChIKeyXBCKQCOKYXTAPF-QSKCSDPJSA-N
MW286.42 g/mol
LogP4.91
Rot. Bonds

About (8R,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthrene-3,17-diol

(8R,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 57419017) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID57419017
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name(8R,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C=CC(O)=CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(O)=CC[C@@H]12
InChIInChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h6-7,9,11-12,14-16,20-21H,3-5,8,10H2,1-2H3/t12?,14-,15-,16+,18-,19-/m0/s1
InChIKeyXBCKQCOKYXTAPF-QSKCSDPJSA-N
XLogP4.91
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8R,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthrene-3,17-diol (CID 57419017) is (8R,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12C=CC(O)=CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(O)=CC[C@@H]12.
What is the InChIKey of (8R,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is XBCKQCOKYXTAPF-QSKCSDPJSA-N. The full InChI is InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h6-7,9,11-12,14-16,20-21H,3-5,8,10H2,1-2H3/t12?,14-,15-,16+,18-,19-/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthrene-3,17-diol?
(8R,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 286.42 g/mol, XLogP of 4.91, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 57419017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).