(8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-1,2-diol

C19H30O2 — CID 67020436

IUPAC(8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-1,2-diol
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3CCC(O)=C(O)[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H30O2/c1-18-10-3-4-14(18)13-7-5-12-6-8-16(20)17(21)19(12,2)15(13)9-11-18/h12-15,20-21H,3-11H2,1-2H3/t12?,13-,14-,15-,18-,19-/m0/s1
InChIKeyJTOUPYZAAQCBDQ-YQQVEUKQSA-N
MW290.45 g/mol
LogP5.36
Rot. Bonds

About (8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-1,2-diol

(8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-1,2-diol (PubChem CID 67020436) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-1,2-diol.

Molecular Properties

Compound Name(8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-1,2-diol
PubChem CID67020436
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-1,2-diol
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3CCC(O)=C(O)[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H30O2/c1-18-10-3-4-14(18)13-7-5-12-6-8-16(20)17(21)19(12,2)15(13)9-11-18/h12-15,20-21H,3-11H2,1-2H3/t12?,13-,14-,15-,18-,19-/m0/s1
InChIKeyJTOUPYZAAQCBDQ-YQQVEUKQSA-N
XLogP5.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-1,2-diol with MolForge

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Related Compounds

(8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-1-amine
CID 69399248
(8S,9S,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
CID 67518439
10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-one
CID 612154
(3S,5S,8S,9S,10S,13S,14S)-3-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
CID 92835970
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154342396
(5S,8R,9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 124896388
(8S,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57064082
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996
(5S,8S,9S,10S,13S,14S)-1,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67719936
(NZ)-N-[(5S,8S,9S,10R,13R,14R)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 125034504
(3R,5R,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11877123

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-1,2-diol?
The IUPAC name of (8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-1,2-diol (CID 67020436) is (8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-1,2-diol.
What is the SMILES notation for (8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-1,2-diol?
The canonical SMILES for (8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-1,2-diol is C[C@@]12CCC[C@H]1[C@@H]1CCC3CCC(O)=C(O)[C@]3(C)[C@H]1CC2.
What is the InChIKey of (8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-1,2-diol?
The InChIKey is JTOUPYZAAQCBDQ-YQQVEUKQSA-N. The full InChI is InChI=1S/C19H30O2/c1-18-10-3-4-14(18)13-7-5-12-6-8-16(20)17(21)19(12,2)15(13)9-11-18/h12-15,20-21H,3-11H2,1-2H3/t12?,13-,14-,15-,18-,19-/m0/s1.
What are the key properties of (8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-1,2-diol?
(8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-1,2-diol has a molecular weight of 290.45 g/mol, XLogP of 5.36, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-1,2-diol is sourced from PubChem (CID 67020436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).