(9S,13S,14S,17R)-13-methyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

C18H26O2 — CID 163709128

IUPAC(9S,13S,14S,17R)-13-methyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3C4=C(CCC3[C@@H]1CC[C@H]2O)CC(O)C=C4
InChIInChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,12,14-17,19-20H,2,4,6-10H2,1H3/t12?,14-,15?,16+,17-,18+/m1/s1
InChIKeyKHRGRJDIDBBHLR-BTILTUSESA-N
MW274.40 g/mol
LogP3.20
Rot. Bonds

About (9S,13S,14S,17R)-13-methyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

(9S,13S,14S,17R)-13-methyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 163709128) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (9S,13S,14S,17R)-13-methyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(9S,13S,14S,17R)-13-methyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID163709128
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(9S,13S,14S,17R)-13-methyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3C4=C(CCC3[C@@H]1CC[C@H]2O)CC(O)C=C4
InChIInChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,12,14-17,19-20H,2,4,6-10H2,1H3/t12?,14-,15?,16+,17-,18+/m1/s1
InChIKeyKHRGRJDIDBBHLR-BTILTUSESA-N
XLogP3.20
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (9S,13S,14S,17R)-13-methyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(8R,9S,13S,14S)-3-hydroxy-13-methyl-4,6,7,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthren-17-one
CID 54201892
(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol
CID 11761880
17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 623676
(8R,9S,13S,14S)-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57180602
(8'R,9'S,13'S,14'S,17'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 15160283
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol
CID 1743
(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
(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
(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
(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 (9S,13S,14S,17R)-13-methyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (9S,13S,14S,17R)-13-methyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 163709128) is (9S,13S,14S,17R)-13-methyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (9S,13S,14S,17R)-13-methyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (9S,13S,14S,17R)-13-methyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3C4=C(CCC3[C@@H]1CC[C@H]2O)CC(O)C=C4.
What is the InChIKey of (9S,13S,14S,17R)-13-methyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is KHRGRJDIDBBHLR-BTILTUSESA-N. The full InChI is InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,12,14-17,19-20H,2,4,6-10H2,1H3/t12?,14-,15?,16+,17-,18+/m1/s1.
What are the key properties of (9S,13S,14S,17R)-13-methyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
(9S,13S,14S,17R)-13-methyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 274.40 g/mol, XLogP of 3.20, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,13S,14S,17R)-13-methyl-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 163709128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).