(8R,9S,13S,14S,17S)-17-[2-(4-hydrazinylphenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C26H30N2O2 — CID 11003954

IUPAC(8R,9S,13S,14S,17S)-17-[2-(4-hydrazinylphenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc(NN)cc1
InChIInChI=1S/C26H30N2O2/c1-25-13-11-22-21-9-7-20(29)16-18(21)4-8-23(22)24(25)12-15-26(25,30)14-10-17-2-5-19(28-27)6-3-17/h2-3,5-7,9,16,22-24,28-30H,4,8,11-13,15,27H2,1H3/t22-,23-,24+,25+,26+/m1/s1
InChIKeyGKQXGWRDOVWKFH-JMTTVTNBSA-N
MW402.54 g/mol
LogP4.32
Rot. Bonds1

About (8R,9S,13S,14S,17S)-17-[2-(4-hydrazinylphenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17S)-17-[2-(4-hydrazinylphenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 11003954) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-17-[2-(4-hydrazinylphenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-17-[2-(4-hydrazinylphenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID11003954
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name(8R,9S,13S,14S,17S)-17-[2-(4-hydrazinylphenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc(NN)cc1
InChIInChI=1S/C26H30N2O2/c1-25-13-11-22-21-9-7-20(29)16-18(21)4-8-23(22)24(25)12-15-26(25,30)14-10-17-2-5-19(28-27)6-3-17/h2-3,5-7,9,16,22-24,28-30H,4,8,11-13,15,27H2,1H3/t22-,23-,24+,25+,26+/m1/s1
InChIKeyGKQXGWRDOVWKFH-JMTTVTNBSA-N
XLogP4.32
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

13-methyl-17-(2-sulfanylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 87074422
(13S,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 16757679
(8S,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 15558445
(8R,9R,13S,14R,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6093253
(8R,9S,13R,14R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6994197
bis((8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol);pentahydrate
CID 138394142
13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 520471
(17S)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6432311
(8R,9S,13S,14S,17S)-17-[2-(4-bromo-2,5-difluorophenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 139202464
(8R,9S,13S,14S,17S)-17-[2-[bromomethyl(dimethyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 53319811
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;methylsulfinylmethane
CID 139146430
(8'S,9'R,13'R,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 6569936

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-17-[2-(4-hydrazinylphenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,17S)-17-[2-(4-hydrazinylphenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 11003954) is (8R,9S,13S,14S,17S)-17-[2-(4-hydrazinylphenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,17S)-17-[2-(4-hydrazinylphenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,17S)-17-[2-(4-hydrazinylphenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc(NN)cc1.
What is the InChIKey of (8R,9S,13S,14S,17S)-17-[2-(4-hydrazinylphenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is GKQXGWRDOVWKFH-JMTTVTNBSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-25-13-11-22-21-9-7-20(29)16-18(21)4-8-23(22)24(25)12-15-26(25,30)14-10-17-2-5-19(28-27)6-3-17/h2-3,5-7,9,16,22-24,28-30H,4,8,11-13,15,27H2,1H3/t22-,23-,24+,25+,26+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-17-[2-(4-hydrazinylphenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17S)-17-[2-(4-hydrazinylphenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 402.54 g/mol, XLogP of 4.32, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-17-[2-(4-hydrazinylphenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 11003954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).