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

C27H42ClNO2 — CID 68738853

IUPAC(1R,3S,5S,8R,9S,10S,13S,14S,17S)-1-[4-(dimethylamino)phenyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;hydrochloride
SMILESCN(C)c1ccc([C@@H]2C[C@@](C)(O)C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](O)CC[C@@H]45)[C@H]32)cc1.Cl
InChIInChI=1S/C27H41NO2.ClH/c1-26(30)15-18-7-10-20-21(13-14-27(2)23(20)11-12-24(27)29)25(18)22(16-26)17-5-8-19(9-6-17)28(3)4;/h5-6,8-9,18,20-25,29-30H,7,10-16H2,1-4H3;1H/t18-,20+,21-,22-,23-,24-,25-,26-,27-;/m0./s1
InChIKeyAKPPHCRLWYQROQ-IGCBASHJSA-N
MW448.09 g/mol
LogP5.63
Rot. Bonds2

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

(1R,3S,5S,8R,9S,10S,13S,14S,17S)-1-[4-(dimethylamino)phenyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;hydrochloride (PubChem CID 68738853) has the molecular formula C27H42ClNO2 and a molecular weight of 448.09 g/mol. Its IUPAC name is (1R,3S,5S,8R,9S,10S,13S,14S,17S)-1-[4-(dimethylamino)phenyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;hydrochloride.

Molecular Properties

Compound Name(1R,3S,5S,8R,9S,10S,13S,14S,17S)-1-[4-(dimethylamino)phenyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;hydrochloride
PubChem CID68738853
Molecular FormulaC27H42ClNO2
Molecular Weight448.09 g/mol
Exact Mass447.29
IUPAC Name(1R,3S,5S,8R,9S,10S,13S,14S,17S)-1-[4-(dimethylamino)phenyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;hydrochloride
SMILESCN(C)c1ccc([C@@H]2C[C@@](C)(O)C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](O)CC[C@@H]45)[C@H]32)cc1.Cl
InChIInChI=1S/C27H41NO2.ClH/c1-26(30)15-18-7-10-20-21(13-14-27(2)23(20)11-12-24(27)29)25(18)22(16-26)17-5-8-19(9-6-17)28(3)4;/h5-6,8-9,18,20-25,29-30H,7,10-16H2,1-4H3;1H/t18-,20+,21-,22-,23-,24-,25-,26-,27-;/m0./s1
InChIKeyAKPPHCRLWYQROQ-IGCBASHJSA-N
XLogP5.63
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.09
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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

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Related Compounds

(3R,5S,10S,11S,13S,17S)-11-[4-(dimethylamino)phenyl]-13-methylspiro[2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-ol
CID 126615550
(3R,5S,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 153422632
11-[4-(dimethylamino)phenyl]-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 22105371
(8S,9R,11S,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 129295385
(3S,8R,9R,10S,13S,14S,17R)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57147105
(5R,8R,9R,10S,13S,14S,17S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 142913012
(5S,8S,9R,10R,13S,14S,17R)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124911649
(8R,9R,10S,13S,14S,17S)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18647774
(7S,8S,9S,10R,13S,14S,17S)-17-hydroxy-7-(4-methoxyphenyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 139756983
11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethynylcyclopropane
CID 145342837
(4R,5R,8R,9S,10R,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-4,17-diol
CID 15765637
(3R,5R,8R,9R,13S,14S,17S)-17-(hydroxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163555255

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,8R,9S,10S,13S,14S,17S)-1-[4-(dimethylamino)phenyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;hydrochloride?
The IUPAC name of (1R,3S,5S,8R,9S,10S,13S,14S,17S)-1-[4-(dimethylamino)phenyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;hydrochloride (CID 68738853) is (1R,3S,5S,8R,9S,10S,13S,14S,17S)-1-[4-(dimethylamino)phenyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;hydrochloride.
What is the SMILES notation for (1R,3S,5S,8R,9S,10S,13S,14S,17S)-1-[4-(dimethylamino)phenyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;hydrochloride?
The canonical SMILES for (1R,3S,5S,8R,9S,10S,13S,14S,17S)-1-[4-(dimethylamino)phenyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;hydrochloride is CN(C)c1ccc([C@@H]2C[C@@](C)(O)C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](O)CC[C@@H]45)[C@H]32)cc1.Cl.
What is the InChIKey of (1R,3S,5S,8R,9S,10S,13S,14S,17S)-1-[4-(dimethylamino)phenyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;hydrochloride?
The InChIKey is AKPPHCRLWYQROQ-IGCBASHJSA-N. The full InChI is InChI=1S/C27H41NO2.ClH/c1-26(30)15-18-7-10-20-21(13-14-27(2)23(20)11-12-24(27)29)25(18)22(16-26)17-5-8-19(9-6-17)28(3)4;/h5-6,8-9,18,20-25,29-30H,7,10-16H2,1-4H3;1H/t18-,20+,21-,22-,23-,24-,25-,26-,27-;/m0./s1.
What are the key properties of (1R,3S,5S,8R,9S,10S,13S,14S,17S)-1-[4-(dimethylamino)phenyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;hydrochloride?
(1R,3S,5S,8R,9S,10S,13S,14S,17S)-1-[4-(dimethylamino)phenyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;hydrochloride has a molecular weight of 448.09 g/mol, XLogP of 5.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,8R,9S,10S,13S,14S,17S)-1-[4-(dimethylamino)phenyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;hydrochloride is sourced from PubChem (CID 68738853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).