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

C24H29NO2 — CID 58650868

IUPAC(13S,17R)-13-methyl-17-(pyridin-2-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CCC3c4ccc(O)cc4CCC3C1CC[C@@]2(O)Cc1ccccn1
InChIInChI=1S/C24H29NO2/c1-23-11-9-20-19-8-6-18(26)14-16(19)5-7-21(20)22(23)10-12-24(23,27)15-17-4-2-3-13-25-17/h2-4,6,8,13-14,20-22,26-27H,5,7,9-12,15H2,1H3/t20?,21?,22?,23-,24+/m0/s1
InChIKeyTZBNFXLBFVBFMS-QGOPKKHISA-N
MW363.50 g/mol
LogP4.62
Rot. Bonds2

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

(13S,17R)-13-methyl-17-(pyridin-2-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 58650868) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is (13S,17R)-13-methyl-17-(pyridin-2-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(13S,17R)-13-methyl-17-(pyridin-2-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID58650868
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name(13S,17R)-13-methyl-17-(pyridin-2-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CCC3c4ccc(O)cc4CCC3C1CC[C@@]2(O)Cc1ccccn1
InChIInChI=1S/C24H29NO2/c1-23-11-9-20-19-8-6-18(26)14-16(19)5-7-21(20)22(23)10-12-24(23,27)15-17-4-2-3-13-25-17/h2-4,6,8,13-14,20-22,26-27H,5,7,9-12,15H2,1H3/t20?,21?,22?,23-,24+/m0/s1
InChIKeyTZBNFXLBFVBFMS-QGOPKKHISA-N
XLogP4.62
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (13S,17R)-13-methyl-17-(pyridin-2-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 125481212
(8R,9S,13S,14S,17R)-13-methyl-17-[[4-(trifluoromethyl)phenyl]methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 54769803
(17S)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6432311
13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 520471
(8R,9S,13S,14S,17R)-17-[(3-bromo-2-pyridinyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 58554601
(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
(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
(13S,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 16757679
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
(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
(8R,9S,13S,14S,17R)-17-[[2-(2-bromoethyl)cyclopropyl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 54770025

Frequently Asked Questions

What is the IUPAC name of (13S,17R)-13-methyl-17-(pyridin-2-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (13S,17R)-13-methyl-17-(pyridin-2-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 58650868) is (13S,17R)-13-methyl-17-(pyridin-2-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (13S,17R)-13-methyl-17-(pyridin-2-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (13S,17R)-13-methyl-17-(pyridin-2-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12CCC3c4ccc(O)cc4CCC3C1CC[C@@]2(O)Cc1ccccn1.
What is the InChIKey of (13S,17R)-13-methyl-17-(pyridin-2-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is TZBNFXLBFVBFMS-QGOPKKHISA-N. The full InChI is InChI=1S/C24H29NO2/c1-23-11-9-20-19-8-6-18(26)14-16(19)5-7-21(20)22(23)10-12-24(23,27)15-17-4-2-3-13-25-17/h2-4,6,8,13-14,20-22,26-27H,5,7,9-12,15H2,1H3/t20?,21?,22?,23-,24+/m0/s1.
What are the key properties of (13S,17R)-13-methyl-17-(pyridin-2-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(13S,17R)-13-methyl-17-(pyridin-2-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 363.50 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17R)-13-methyl-17-(pyridin-2-ylmethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 58650868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).