(13S,14R)-4-[(13S,14R)-3-hydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-ol

C36H38O2 — CID 11060200

IUPAC(13S,14R)-4-[(13S,14R)-3-hydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@]12CCC[C@H]1c1ccc3c(-c4c(O)ccc5c6c(ccc45)[C@@H]4CCC[C@@]4(C)CC6)c(O)ccc3c1CC2
InChIInChI=1S/C36H38O2/c1-35-17-3-5-29(35)25-7-9-27-21(23(25)15-19-35)11-13-31(37)33(27)34-28-10-8-26-24(22(28)12-14-32(34)38)16-20-36(2)18-4-6-30(26)36/h7-14,29-30,37-38H,3-6,15-20H2,1-2H3/t29-,30-,35-,36-/m0/s1
InChIKeyJTRXKTTWGWPEHE-ACZARZSMSA-N
MW502.70 g/mol
LogP9.51
Rot. Bonds1

About (13S,14R)-4-[(13S,14R)-3-hydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-ol

(13S,14R)-4-[(13S,14R)-3-hydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 11060200) has the molecular formula C36H38O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is (13S,14R)-4-[(13S,14R)-3-hydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(13S,14R)-4-[(13S,14R)-3-hydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-ol
PubChem CID11060200
Molecular FormulaC36H38O2
Molecular Weight502.70 g/mol
Exact Mass502.29
IUPAC Name(13S,14R)-4-[(13S,14R)-3-hydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@@]12CCC[C@H]1c1ccc3c(-c4c(O)ccc5c6c(ccc45)[C@@H]4CCC[C@@]4(C)CC6)c(O)ccc3c1CC2
InChIInChI=1S/C36H38O2/c1-35-17-3-5-29(35)25-7-9-27-21(23(25)15-19-35)11-13-31(37)33(27)34-28-10-8-26-24(22(28)12-14-32(34)38)16-20-36(2)18-4-6-30(26)36/h7-14,29-30,37-38H,3-6,15-20H2,1-2H3/t29-,30-,35-,36-/m0/s1
InChIKeyJTRXKTTWGWPEHE-ACZARZSMSA-N
XLogP9.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (13S,14R)-4-[(13S,14R)-3-hydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S,14R)-4-[(13S,14R)-3-hydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (13S,14R)-4-[(13S,14R)-3-hydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-ol (CID 11060200) is (13S,14R)-4-[(13S,14R)-3-hydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (13S,14R)-4-[(13S,14R)-3-hydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (13S,14R)-4-[(13S,14R)-3-hydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-ol is C[C@@]12CCC[C@H]1c1ccc3c(-c4c(O)ccc5c6c(ccc45)[C@@H]4CCC[C@@]4(C)CC6)c(O)ccc3c1CC2.
What is the InChIKey of (13S,14R)-4-[(13S,14R)-3-hydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is JTRXKTTWGWPEHE-ACZARZSMSA-N. The full InChI is InChI=1S/C36H38O2/c1-35-17-3-5-29(35)25-7-9-27-21(23(25)15-19-35)11-13-31(37)33(27)34-28-10-8-26-24(22(28)12-14-32(34)38)16-20-36(2)18-4-6-30(26)36/h7-14,29-30,37-38H,3-6,15-20H2,1-2H3/t29-,30-,35-,36-/m0/s1.
What are the key properties of (13S,14R)-4-[(13S,14R)-3-hydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-ol?
(13S,14R)-4-[(13S,14R)-3-hydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 502.70 g/mol, XLogP of 9.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,14R)-4-[(13S,14R)-3-hydroxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 11060200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).