(8R,13S,17S)-17-[[4-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C39H49N3O4 — CID 70861286

IUPAC(8R,13S,17S)-17-[[4-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CCC3c4ccc(O)cc4CC[C@H]3C1CC[C@@]2(O)Cn1cc([C@]2(O)CCC3C4CCc5cc(O)ccc5C4CC[C@@]32C)nn1
InChIInChI=1S/C39H49N3O4/c1-36-15-11-29-27-9-5-25(43)19-23(27)3-7-31(29)33(36)13-17-38(36,45)22-42-21-35(40-41-42)39(46)18-14-34-32-8-4-24-20-26(44)6-10-28(24)30(32)12-16-37(34,39)2/h5-6,9-10,19-21,29-34,43-46H,3-4,7-8,11-18,22H2,1-2H3/t29?,30?,31-,32?,33?,34?,36+,37+,38-,39-/m1/s1
InChIKeyNEZBIPUCSQTNGB-BREWUFEMSA-N
MW623.84 g/mol
LogP6.72
Rot. Bonds3

About (8R,13S,17S)-17-[[4-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8R,13S,17S)-17-[[4-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 70861286) has the molecular formula C39H49N3O4 and a molecular weight of 623.84 g/mol. Its IUPAC name is (8R,13S,17S)-17-[[4-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,13S,17S)-17-[[4-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID70861286
Molecular FormulaC39H49N3O4
Molecular Weight623.84 g/mol
Exact Mass623.37
IUPAC Name(8R,13S,17S)-17-[[4-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CCC3c4ccc(O)cc4CC[C@H]3C1CC[C@@]2(O)Cn1cc([C@]2(O)CCC3C4CCc5cc(O)ccc5C4CC[C@@]32C)nn1
InChIInChI=1S/C39H49N3O4/c1-36-15-11-29-27-9-5-25(43)19-23(27)3-7-31(29)33(36)13-17-38(36,45)22-42-21-35(40-41-42)39(46)18-14-34-32-8-4-24-20-26(44)6-10-28(24)30(32)12-16-37(34,39)2/h5-6,9-10,19-21,29-34,43-46H,3-4,7-8,11-18,22H2,1-2H3/t29?,30?,31-,32?,33?,34?,36+,37+,38-,39-/m1/s1
InChIKeyNEZBIPUCSQTNGB-BREWUFEMSA-N
XLogP6.72
TPSA111.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.84
LogP ≤ 56.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (8R,13S,17S)-17-[[4-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
(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
(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
(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,17S)-13-methyl-17-(4-methylthiophen-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 56682549
(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 (8R,13S,17S)-17-[[4-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,13S,17S)-17-[[4-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 70861286) is (8R,13S,17S)-17-[[4-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]-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,13S,17S)-17-[[4-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,13S,17S)-17-[[4-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12CCC3c4ccc(O)cc4CC[C@H]3C1CC[C@@]2(O)Cn1cc([C@]2(O)CCC3C4CCc5cc(O)ccc5C4CC[C@@]32C)nn1.
What is the InChIKey of (8R,13S,17S)-17-[[4-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is NEZBIPUCSQTNGB-BREWUFEMSA-N. The full InChI is InChI=1S/C39H49N3O4/c1-36-15-11-29-27-9-5-25(43)19-23(27)3-7-31(29)33(36)13-17-38(36,45)22-42-21-35(40-41-42)39(46)18-14-34-32-8-4-24-20-26(44)6-10-28(24)30(32)12-16-37(34,39)2/h5-6,9-10,19-21,29-34,43-46H,3-4,7-8,11-18,22H2,1-2H3/t29?,30?,31-,32?,33?,34?,36+,37+,38-,39-/m1/s1.
What are the key properties of (8R,13S,17S)-17-[[4-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(8R,13S,17S)-17-[[4-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 623.84 g/mol, XLogP of 6.72, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,13S,17S)-17-[[4-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]triazol-1-yl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 70861286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).