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

C32H36O3 — CID 54769376

IUPAC(8R,9S,13S,14S,17R)-13-methyl-17-[(3-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)Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C32H36O3/c1-31-16-14-28-27-13-11-25(33)19-24(27)10-12-29(28)30(31)15-17-32(31,34)20-23-8-5-9-26(18-23)35-21-22-6-3-2-4-7-22/h2-9,11,13,18-19,28-30,33-34H,10,12,14-17,20-21H2,1H3/t28-,29-,30+,31+,32-/m1/s1
InChIKeyHVNIQFLKEHCWQE-DSSMMGBBSA-N
MW468.64 g/mol
LogP6.80
Rot. Bonds5

About (8R,9S,13S,14S,17R)-13-methyl-17-[(3-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-[(3-phenylmethoxyphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 54769376) 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-[(3-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-[(3-phenylmethoxyphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID54769376
Molecular FormulaC32H36O3
Molecular Weight468.64 g/mol
Exact Mass468.27
IUPAC Name(8R,9S,13S,14S,17R)-13-methyl-17-[(3-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)Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C32H36O3/c1-31-16-14-28-27-13-11-25(33)19-24(27)10-12-29(28)30(31)15-17-32(31,34)20-23-8-5-9-26(18-23)35-21-22-6-3-2-4-7-22/h2-9,11,13,18-19,28-30,33-34H,10,12,14-17,20-21H2,1H3/t28-,29-,30+,31+,32-/m1/s1
InChIKeyHVNIQFLKEHCWQE-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-[(3-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-[(3-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-[(3-phenylmethoxyphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 54769376) is (8R,9S,13S,14S,17R)-13-methyl-17-[(3-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-[(3-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-[(3-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)Cc1cccc(OCc2ccccc2)c1.
What is the InChIKey of (8R,9S,13S,14S,17R)-13-methyl-17-[(3-phenylmethoxyphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is HVNIQFLKEHCWQE-DSSMMGBBSA-N. The full InChI is InChI=1S/C32H36O3/c1-31-16-14-28-27-13-11-25(33)19-24(27)10-12-29(28)30(31)15-17-32(31,34)20-23-8-5-9-26(18-23)35-21-22-6-3-2-4-7-22/h2-9,11,13,18-19,28-30,33-34H,10,12,14-17,20-21H2,1H3/t28-,29-,30+,31+,32-/m1/s1.
What are the key properties of (8R,9S,13S,14S,17R)-13-methyl-17-[(3-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-[(3-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-[(3-phenylmethoxyphenyl)methyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 54769376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).