(8S,9R,10S,13R,14S)-11-(dimethylamino)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C22H39NO — CID 57249930

IUPAC(8S,9R,10S,13R,14S)-11-(dimethylamino)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC1CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@@H]3C(N(C)C)C[C@]12C
InChIInChI=1S/C22H39NO/c1-14-6-9-18-17-8-7-15-12-16(24)10-11-21(15,2)20(17)19(23(4)5)13-22(14,18)3/h14-20,24H,6-13H2,1-5H3/t14?,15?,16?,17-,18-,19?,20-,21-,22+/m0/s1
InChIKeyGZTKKMUCJVERPD-FJXHOEQFSA-N
MW333.56 g/mol
LogP4.57
Rot. Bonds1

About (8S,9R,10S,13R,14S)-11-(dimethylamino)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(8S,9R,10S,13R,14S)-11-(dimethylamino)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 57249930) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is (8S,9R,10S,13R,14S)-11-(dimethylamino)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9R,10S,13R,14S)-11-(dimethylamino)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID57249930
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC Name(8S,9R,10S,13R,14S)-11-(dimethylamino)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC1CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@@H]3C(N(C)C)C[C@]12C
InChIInChI=1S/C22H39NO/c1-14-6-9-18-17-8-7-15-12-16(24)10-11-21(15,2)20(17)19(23(4)5)13-22(14,18)3/h14-20,24H,6-13H2,1-5H3/t14?,15?,16?,17-,18-,19?,20-,21-,22+/m0/s1
InChIKeyGZTKKMUCJVERPD-FJXHOEQFSA-N
XLogP4.57
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.56
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,9R,10S,13R,14S)-11-(dimethylamino)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

1-[(3R,8S,10S,11R,13S,17S)-11-(dimethylamino)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;ethane
CID 167482394
(3S,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130339185
(3S,5S,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 11551321
(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;(3R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;(3S,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 160852709
10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 579941
(8S,9S,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-3,11,17-triol
CID 22216290
(3S,5S,8S,9S,10S,13S,14R,17S)-17-(dimethylamino)-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 11873436
(3R,8S,9S,10S,11S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 154243881
(3S,5S,8R,9R,10S,11S,13S,14R,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 124914833
(3R,8R,9S,10S,13S,14S,17S)-17-amino-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 101071552
(3R,5S,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124769024
(3S,5R,8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 927753

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13R,14S)-11-(dimethylamino)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9R,10S,13R,14S)-11-(dimethylamino)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 57249930) is (8S,9R,10S,13R,14S)-11-(dimethylamino)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9R,10S,13R,14S)-11-(dimethylamino)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9R,10S,13R,14S)-11-(dimethylamino)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC1CC[C@H]2[C@@H]3CCC4CC(O)CC[C@]4(C)[C@@H]3C(N(C)C)C[C@]12C.
What is the InChIKey of (8S,9R,10S,13R,14S)-11-(dimethylamino)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is GZTKKMUCJVERPD-FJXHOEQFSA-N. The full InChI is InChI=1S/C22H39NO/c1-14-6-9-18-17-8-7-15-12-16(24)10-11-21(15,2)20(17)19(23(4)5)13-22(14,18)3/h14-20,24H,6-13H2,1-5H3/t14?,15?,16?,17-,18-,19?,20-,21-,22+/m0/s1.
What are the key properties of (8S,9R,10S,13R,14S)-11-(dimethylamino)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(8S,9R,10S,13R,14S)-11-(dimethylamino)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 333.56 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13R,14S)-11-(dimethylamino)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 57249930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).