(8R,9S,13S,14S,17R)-17-[(2-bromophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C25H29BrO2 — CID 10741814

IUPAC(8R,9S,13S,14S,17R)-17-[(2-bromophenyl)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)Cc1ccccc1Br
InChIInChI=1S/C25H29BrO2/c1-24-12-10-20-19-9-7-18(27)14-16(19)6-8-21(20)22(24)11-13-25(24,28)15-17-4-2-3-5-23(17)26/h2-5,7,9,14,20-22,27-28H,6,8,10-13,15H2,1H3/t20-,21-,22+,24+,25-/m1/s1
InChIKeyFCUSIKMWKRHAJK-FQFZUICKSA-N
MW441.41 g/mol
LogP5.98
Rot. Bonds2

About (8R,9S,13S,14S,17R)-17-[(2-bromophenyl)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-[(2-bromophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 10741814) has the molecular formula C25H29BrO2 and a molecular weight of 441.41 g/mol. Its IUPAC name is (8R,9S,13S,14S,17R)-17-[(2-bromophenyl)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-[(2-bromophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID10741814
Molecular FormulaC25H29BrO2
Molecular Weight441.41 g/mol
Exact Mass440.14
IUPAC Name(8R,9S,13S,14S,17R)-17-[(2-bromophenyl)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)Cc1ccccc1Br
InChIInChI=1S/C25H29BrO2/c1-24-12-10-20-19-9-7-18(27)14-16(19)6-8-21(20)22(24)11-13-25(24,28)15-17-4-2-3-5-23(17)26/h2-5,7,9,14,20-22,27-28H,6,8,10-13,15H2,1H3/t20-,21-,22+,24+,25-/m1/s1
InChIKeyFCUSIKMWKRHAJK-FQFZUICKSA-N
XLogP5.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8R,9S,13S,14S,17R)-17-[(2-bromophenyl)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-[(2-bromophenyl)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-[(2-bromophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 10741814) is (8R,9S,13S,14S,17R)-17-[(2-bromophenyl)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-[(2-bromophenyl)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-[(2-bromophenyl)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)Cc1ccccc1Br.
What is the InChIKey of (8R,9S,13S,14S,17R)-17-[(2-bromophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is FCUSIKMWKRHAJK-FQFZUICKSA-N. The full InChI is InChI=1S/C25H29BrO2/c1-24-12-10-20-19-9-7-18(27)14-16(19)6-8-21(20)22(24)11-13-25(24,28)15-17-4-2-3-5-23(17)26/h2-5,7,9,14,20-22,27-28H,6,8,10-13,15H2,1H3/t20-,21-,22+,24+,25-/m1/s1.
What are the key properties of (8R,9S,13S,14S,17R)-17-[(2-bromophenyl)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-[(2-bromophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 441.41 g/mol, XLogP of 5.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17R)-17-[(2-bromophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 10741814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).