(8S,9S,13S,14S)-2-(dimethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;hydrochloride

C20H30ClNO — CID 46228154

IUPAC(8S,9S,13S,14S)-2-(dimethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;hydrochloride
SMILESCN(C)c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12.Cl
InChIInChI=1S/C20H29NO.ClH/c1-20-9-4-5-17(20)15-7-6-13-11-19(22)18(21(2)3)12-16(13)14(15)8-10-20;/h11-12,14-15,17,22H,4-10H2,1-3H3;1H/t14-,15+,17-,20-;/m0./s1
InChIKeyVGFLJNZLWXAPCR-ZVSWTSNUSA-N
MW335.92 g/mol
LogP5.13
Rot. Bonds1

About (8S,9S,13S,14S)-2-(dimethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;hydrochloride

(8S,9S,13S,14S)-2-(dimethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;hydrochloride (PubChem CID 46228154) has the molecular formula C20H30ClNO and a molecular weight of 335.92 g/mol. Its IUPAC name is (8S,9S,13S,14S)-2-(dimethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;hydrochloride.

Molecular Properties

Compound Name(8S,9S,13S,14S)-2-(dimethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;hydrochloride
PubChem CID46228154
Molecular FormulaC20H30ClNO
Molecular Weight335.92 g/mol
Exact Mass335.20
IUPAC Name(8S,9S,13S,14S)-2-(dimethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;hydrochloride
SMILESCN(C)c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12.Cl
InChIInChI=1S/C20H29NO.ClH/c1-20-9-4-5-17(20)15-7-6-13-11-19(22)18(21(2)3)12-16(13)14(15)8-10-20;/h11-12,14-15,17,22H,4-10H2,1-3H3;1H/t14-,15+,17-,20-;/m0./s1
InChIKeyVGFLJNZLWXAPCR-ZVSWTSNUSA-N
XLogP5.13
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.92
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,9S,13S,14S)-2-(dimethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;hydrochloride with MolForge

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Related Compounds

2-Aminoestra-1,3,5(10)-triene-3,17beta-diol
CID 238387
[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]-trimethylazanium
CID 50997760
2-Ethylaminoestradiol
CID 384235
2-(Ethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 495940
(8S,9S,13S,14S)-13-methyl-2-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 46228079
N-[(8S,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]formamide
CID 46228163
2-Acetylaminoestradiol
CID 384234
(8S,9S,13S,14S)-2-azido-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 46228162
(8R,9S,13S,14S,17S)-3-(dimethylamino)-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 46882825
(8R,9S,13S,14S)-2-amino-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 25114967
(8S,9S,13S,14S)-2-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 46228156
(8R,9S,13S,14S,16R,17S)-16-[[4-(dimethylamino)phenyl]methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11647130

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-2-(dimethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;hydrochloride?
The IUPAC name of (8S,9S,13S,14S)-2-(dimethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;hydrochloride (CID 46228154) is (8S,9S,13S,14S)-2-(dimethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;hydrochloride.
What is the SMILES notation for (8S,9S,13S,14S)-2-(dimethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;hydrochloride?
The canonical SMILES for (8S,9S,13S,14S)-2-(dimethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;hydrochloride is CN(C)c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12.Cl.
What is the InChIKey of (8S,9S,13S,14S)-2-(dimethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;hydrochloride?
The InChIKey is VGFLJNZLWXAPCR-ZVSWTSNUSA-N. The full InChI is InChI=1S/C20H29NO.ClH/c1-20-9-4-5-17(20)15-7-6-13-11-19(22)18(21(2)3)12-16(13)14(15)8-10-20;/h11-12,14-15,17,22H,4-10H2,1-3H3;1H/t14-,15+,17-,20-;/m0./s1.
What are the key properties of (8S,9S,13S,14S)-2-(dimethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;hydrochloride?
(8S,9S,13S,14S)-2-(dimethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;hydrochloride has a molecular weight of 335.92 g/mol, XLogP of 5.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S)-2-(dimethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;hydrochloride is sourced from PubChem (CID 46228154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).