(8S,9S,13S,14S,17R)-4,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-1,17-diol

C19H24O2 — CID 10221478

IUPAC(8S,9S,13S,14S,17R)-4,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-1,17-diol
SMILESCc1ccc(O)c2c1C=C[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12
InChIInChI=1S/C19H24O2/c1-11-3-7-16(20)18-12(11)4-5-13-14(18)9-10-19(2)15(13)6-8-17(19)21/h3-5,7,13-15,17,20-21H,6,8-10H2,1-2H3/t13-,14+,15+,17-,19+/m1/s1
InChIKeyZHEMCBVCEHOZQM-YEAFQPLXSA-N
MW284.40 g/mol
LogP4.00
Rot. Bonds

About (8S,9S,13S,14S,17R)-4,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-1,17-diol

(8S,9S,13S,14S,17R)-4,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-1,17-diol (PubChem CID 10221478) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is (8S,9S,13S,14S,17R)-4,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-1,17-diol.

Molecular Properties

Compound Name(8S,9S,13S,14S,17R)-4,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-1,17-diol
PubChem CID10221478
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name(8S,9S,13S,14S,17R)-4,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-1,17-diol
SMILESCc1ccc(O)c2c1C=C[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12
InChIInChI=1S/C19H24O2/c1-11-3-7-16(20)18-12(11)4-5-13-14(18)9-10-19(2)15(13)6-8-17(19)21/h3-5,7,13-15,17,20-21H,6,8-10H2,1-2H3/t13-,14+,15+,17-,19+/m1/s1
InChIKeyZHEMCBVCEHOZQM-YEAFQPLXSA-N
XLogP4.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8S,9S,13S,14S,17R)-4,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-1,17-diol with MolForge

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Related Compounds

(8R,9S,13S,14S)-1,2,13-trimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 22295925
(8R,9S,13S,14R,17R)-3-methoxy-1,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 124827346
(1S,3aR,4S,5S,7aS)-4-bromo-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1,5-diol
CID 11334157
(8S,9S,13S,14S,17S)-1-chloro-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 125471500
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol
CID 1743
(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
(8R,9S,13S,14S,17S)-6-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 15291472
(8S,9S,10S,13S,14R,17S)-17-hydroxy-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124935692
(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
(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3,17-triol
CID 22791077
(3E,8R,9S,10R,13S,14S,17S)-3-hydrazinylidene-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-4,17-diol
CID 11587714
(8S,9S,13S,14S,17S)-1,2-difluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 90221071

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S,17R)-4,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-1,17-diol?
The IUPAC name of (8S,9S,13S,14S,17R)-4,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-1,17-diol (CID 10221478) is (8S,9S,13S,14S,17R)-4,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-1,17-diol.
What is the SMILES notation for (8S,9S,13S,14S,17R)-4,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-1,17-diol?
The canonical SMILES for (8S,9S,13S,14S,17R)-4,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-1,17-diol is Cc1ccc(O)c2c1C=C[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12.
What is the InChIKey of (8S,9S,13S,14S,17R)-4,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-1,17-diol?
The InChIKey is ZHEMCBVCEHOZQM-YEAFQPLXSA-N. The full InChI is InChI=1S/C19H24O2/c1-11-3-7-16(20)18-12(11)4-5-13-14(18)9-10-19(2)15(13)6-8-17(19)21/h3-5,7,13-15,17,20-21H,6,8-10H2,1-2H3/t13-,14+,15+,17-,19+/m1/s1.
What are the key properties of (8S,9S,13S,14S,17R)-4,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-1,17-diol?
(8S,9S,13S,14S,17R)-4,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-1,17-diol has a molecular weight of 284.40 g/mol, XLogP of 4.00, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S,17R)-4,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-1,17-diol is sourced from PubChem (CID 10221478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).