(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol

C18H24O2 — CID 154339603

IUPAC(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol
SMILESC[C@@]12CCC[C@H]1[C@H]1CCc3cc(O)cc(O)c3[C@H]1CC2
InChIInChI=1S/C18H24O2/c1-18-7-2-3-15(18)13-5-4-11-9-12(19)10-16(20)17(11)14(13)6-8-18/h9-10,13-15,19-20H,2-8H2,1H3/t13-,14-,15-,18-/m0/s1
InChIKeyOJTAFIRLWPUEDW-XSWJXKHESA-N
MW272.39 g/mol
LogP4.34
Rot. Bonds

About (8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol

(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol (PubChem CID 154339603) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol
PubChem CID154339603
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol
SMILESC[C@@]12CCC[C@H]1[C@H]1CCc3cc(O)cc(O)c3[C@H]1CC2
InChIInChI=1S/C18H24O2/c1-18-7-2-3-15(18)13-5-4-11-9-12(19)10-16(20)17(11)14(13)6-8-18/h9-10,13-15,19-20H,2-8H2,1H3/t13-,14-,15-,18-/m0/s1
InChIKeyOJTAFIRLWPUEDW-XSWJXKHESA-N
XLogP4.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

actinium;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 22950890
(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,16R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1,3,16,17-tetrol
CID 22789116
(13S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-2-ide;yttrium
CID 59676568
(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine
CID 54057772
(8S,9S,13S,14S)-2-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 54530178
(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid
CID 67413853
(8R,9S,13S,14S)-1,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 22298473
(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 14055916
O-[[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]] N,N-dimethylcarbamothioate
CID 88611761
trimethyl-[[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]silane
CID 22296261
ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene
CID 142141832

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol?
The IUPAC name of (8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol (CID 154339603) is (8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol.
What is the SMILES notation for (8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol?
The canonical SMILES for (8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol is C[C@@]12CCC[C@H]1[C@H]1CCc3cc(O)cc(O)c3[C@H]1CC2.
What is the InChIKey of (8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol?
The InChIKey is OJTAFIRLWPUEDW-XSWJXKHESA-N. The full InChI is InChI=1S/C18H24O2/c1-18-7-2-3-15(18)13-5-4-11-9-12(19)10-16(20)17(11)14(13)6-8-18/h9-10,13-15,19-20H,2-8H2,1H3/t13-,14-,15-,18-/m0/s1.
What are the key properties of (8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol?
(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol has a molecular weight of 272.39 g/mol, XLogP of 4.34, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol is sourced from PubChem (CID 154339603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).