(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

C20H30 — CID 174381888

IUPAC(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCC1=CC2=CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIInChI=1S/C20H30/c1-14-8-12-20(3)15(13-14)6-7-16-17-5-4-10-19(17,2)11-9-18(16)20/h6,13,16-18H,4-5,7-12H2,1-3H3/t16-,17-,18-,19-,20-/m0/s1
InChIKeyYOALCOKQBYINPI-HVTWWXFQSA-N
MW270.46 g/mol
LogP5.90
Rot. Bonds

About (8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 174381888) has the molecular formula C20H30 and a molecular weight of 270.46 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
PubChem CID174381888
Molecular FormulaC20H30
Molecular Weight270.46 g/mol
Exact Mass270.23
IUPAC Name(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCC1=CC2=CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1
InChIInChI=1S/C20H30/c1-14-8-12-20(3)15(13-14)6-7-16-17-5-4-10-19(17,2)11-9-18(16)20/h6,13,16-18H,4-5,7-12H2,1-3H3/t16-,17-,18-,19-,20-/m0/s1
InChIKeyYOALCOKQBYINPI-HVTWWXFQSA-N
XLogP5.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid
CID 18645228
[(8S,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] trifluoromethanesulfonate
CID 54274637
(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10778605
(8R,9R,10R,13R,14R)-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124912176
(10R,13S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134212723
(10aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
CID 142186693
(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54474054
(3S,8S,9S,10R,13S,14S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54476050
(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11868906
(3S,8S,9R,10R,13S,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11868904
(3S,13R,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 122130772
(3S,8S,9R,10R,13S,14R)-3-[[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99574495

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (CID 174381888) is (8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is CC1=CC2=CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1.
What is the InChIKey of (8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is YOALCOKQBYINPI-HVTWWXFQSA-N. The full InChI is InChI=1S/C20H30/c1-14-8-12-20(3)15(13-14)6-7-16-17-5-4-10-19(17,2)11-9-18(16)20/h6,13,16-18H,4-5,7-12H2,1-3H3/t16-,17-,18-,19-,20-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 270.46 g/mol, XLogP of 5.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 174381888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).