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

C32H36O3 — CID 10742925

IUPAC(8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylmethoxyphenyl)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)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C32H36O3/c1-31-17-15-28-27-14-10-25(33)19-24(27)9-13-29(28)30(31)16-18-32(31,34)20-22-7-11-26(12-8-22)35-21-23-5-3-2-4-6-23/h2-8,10-12,14,19,28-30,33-34H,9,13,15-18,20-21H2,1H3/t28-,29-,30+,31+,32-/m1/s1
InChIKeySTGCETMTTUWWIG-DSSMMGBBSA-N
MW468.64 g/mol
LogP6.80
Rot. Bonds5

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

(8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylmethoxyphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 10742925) has the molecular formula C32H36O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is (8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylmethoxyphenyl)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)-13-methyl-17-[(4-phenylmethoxyphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID10742925
Molecular FormulaC32H36O3
Molecular Weight468.64 g/mol
Exact Mass468.27
IUPAC Name(8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylmethoxyphenyl)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)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C32H36O3/c1-31-17-15-28-27-14-10-25(33)19-24(27)9-13-29(28)30(31)16-18-32(31,34)20-22-7-11-26(12-8-22)35-21-23-5-3-2-4-6-23/h2-8,10-12,14,19,28-30,33-34H,9,13,15-18,20-21H2,1H3/t28-,29-,30+,31+,32-/m1/s1
InChIKeySTGCETMTTUWWIG-DSSMMGBBSA-N
XLogP6.80
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylmethoxyphenyl)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)-13-methyl-17-[(4-phenylmethoxyphenyl)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)-13-methyl-17-[(4-phenylmethoxyphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 10742925) is (8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylmethoxyphenyl)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)-13-methyl-17-[(4-phenylmethoxyphenyl)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)-13-methyl-17-[(4-phenylmethoxyphenyl)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)Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylmethoxyphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is STGCETMTTUWWIG-DSSMMGBBSA-N. The full InChI is InChI=1S/C32H36O3/c1-31-17-15-28-27-14-10-25(33)19-24(27)9-13-29(28)30(31)16-18-32(31,34)20-22-7-11-26(12-8-22)35-21-23-5-3-2-4-6-23/h2-8,10-12,14,19,28-30,33-34H,9,13,15-18,20-21H2,1H3/t28-,29-,30+,31+,32-/m1/s1.
What are the key properties of (8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylmethoxyphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylmethoxyphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 468.64 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17R)-13-methyl-17-[(4-phenylmethoxyphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 10742925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).