(8R,9S,13S,14S,17R)-17-[[3,5-bis(phenylmethoxy)phenyl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C39H42O4 — CID 54769598

IUPAC(8R,9S,13S,14S,17R)-17-[[3,5-bis(phenylmethoxy)phenyl]methyl]-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)Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIInChI=1S/C39H42O4/c1-38-18-16-35-34-15-13-31(40)22-30(34)12-14-36(35)37(38)17-19-39(38,41)24-29-20-32(42-25-27-8-4-2-5-9-27)23-33(21-29)43-26-28-10-6-3-7-11-28/h2-11,13,15,20-23,35-37,40-41H,12,14,16-19,24-26H2,1H3/t35-,36-,37+,38+,39-/m1/s1
InChIKeyAALGEJQIERLACX-WEMFOFRKSA-N
MW574.76 g/mol
LogP8.38
Rot. Bonds8

About (8R,9S,13S,14S,17R)-17-[[3,5-bis(phenylmethoxy)phenyl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17R)-17-[[3,5-bis(phenylmethoxy)phenyl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 54769598) has the molecular formula C39H42O4 and a molecular weight of 574.76 g/mol. Its IUPAC name is (8R,9S,13S,14S,17R)-17-[[3,5-bis(phenylmethoxy)phenyl]methyl]-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,17R)-17-[[3,5-bis(phenylmethoxy)phenyl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID54769598
Molecular FormulaC39H42O4
Molecular Weight574.76 g/mol
Exact Mass574.31
IUPAC Name(8R,9S,13S,14S,17R)-17-[[3,5-bis(phenylmethoxy)phenyl]methyl]-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)Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIInChI=1S/C39H42O4/c1-38-18-16-35-34-15-13-31(40)22-30(34)12-14-36(35)37(38)17-19-39(38,41)24-29-20-32(42-25-27-8-4-2-5-9-27)23-33(21-29)43-26-28-10-6-3-7-11-28/h2-11,13,15,20-23,35-37,40-41H,12,14,16-19,24-26H2,1H3/t35-,36-,37+,38+,39-/m1/s1
InChIKeyAALGEJQIERLACX-WEMFOFRKSA-N
XLogP8.38
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.76
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8R,9S,13S,14S,17R)-17-[[3,5-bis(phenylmethoxy)phenyl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17R)-17-[[3,5-bis(phenylmethoxy)phenyl]methyl]-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,17R)-17-[[3,5-bis(phenylmethoxy)phenyl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 54769598) is (8R,9S,13S,14S,17R)-17-[[3,5-bis(phenylmethoxy)phenyl]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,9S,13S,14S,17R)-17-[[3,5-bis(phenylmethoxy)phenyl]methyl]-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,17R)-17-[[3,5-bis(phenylmethoxy)phenyl]methyl]-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)Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.
What is the InChIKey of (8R,9S,13S,14S,17R)-17-[[3,5-bis(phenylmethoxy)phenyl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is AALGEJQIERLACX-WEMFOFRKSA-N. The full InChI is InChI=1S/C39H42O4/c1-38-18-16-35-34-15-13-31(40)22-30(34)12-14-36(35)37(38)17-19-39(38,41)24-29-20-32(42-25-27-8-4-2-5-9-27)23-33(21-29)43-26-28-10-6-3-7-11-28/h2-11,13,15,20-23,35-37,40-41H,12,14,16-19,24-26H2,1H3/t35-,36-,37+,38+,39-/m1/s1.
What are the key properties of (8R,9S,13S,14S,17R)-17-[[3,5-bis(phenylmethoxy)phenyl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17R)-17-[[3,5-bis(phenylmethoxy)phenyl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 574.76 g/mol, XLogP of 8.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17R)-17-[[3,5-bis(phenylmethoxy)phenyl]methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 54769598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).