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

C25H28Br2O2 — CID 54769805

IUPAC(8R,9S,13S,14S,17R)-17-[(3,5-dibromophenyl)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(Br)cc(Br)c1
InChIInChI=1S/C25H28Br2O2/c1-24-8-6-21-20-5-3-19(28)12-16(20)2-4-22(21)23(24)7-9-25(24,29)14-15-10-17(26)13-18(27)11-15/h3,5,10-13,21-23,28-29H,2,4,6-9,14H2,1H3/t21-,22-,23+,24+,25-/m1/s1
InChIKeyNMKGDEPDTUNPOO-WJGLBBAVSA-N
MW520.31 g/mol
LogP6.75
Rot. Bonds2

About (8R,9S,13S,14S,17R)-17-[(3,5-dibromophenyl)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-dibromophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 54769805) has the molecular formula C25H28Br2O2 and a molecular weight of 520.31 g/mol. Its IUPAC name is (8R,9S,13S,14S,17R)-17-[(3,5-dibromophenyl)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-dibromophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID54769805
Molecular FormulaC25H28Br2O2
Molecular Weight520.31 g/mol
Exact Mass518.05
IUPAC Name(8R,9S,13S,14S,17R)-17-[(3,5-dibromophenyl)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(Br)cc(Br)c1
InChIInChI=1S/C25H28Br2O2/c1-24-8-6-21-20-5-3-19(28)12-16(20)2-4-22(21)23(24)7-9-25(24,29)14-15-10-17(26)13-18(27)11-15/h3,5,10-13,21-23,28-29H,2,4,6-9,14H2,1H3/t21-,22-,23+,24+,25-/m1/s1
InChIKeyNMKGDEPDTUNPOO-WJGLBBAVSA-N
XLogP6.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.31
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8R,9S,13S,14S,17R)-17-[(3,5-dibromophenyl)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-dibromophenyl)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-dibromophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 54769805) is (8R,9S,13S,14S,17R)-17-[(3,5-dibromophenyl)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-dibromophenyl)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-dibromophenyl)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(Br)cc(Br)c1.
What is the InChIKey of (8R,9S,13S,14S,17R)-17-[(3,5-dibromophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is NMKGDEPDTUNPOO-WJGLBBAVSA-N. The full InChI is InChI=1S/C25H28Br2O2/c1-24-8-6-21-20-5-3-19(28)12-16(20)2-4-22(21)23(24)7-9-25(24,29)14-15-10-17(26)13-18(27)11-15/h3,5,10-13,21-23,28-29H,2,4,6-9,14H2,1H3/t21-,22-,23+,24+,25-/m1/s1.
What are the key properties of (8R,9S,13S,14S,17R)-17-[(3,5-dibromophenyl)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-dibromophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 520.31 g/mol, XLogP of 6.75, 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-[(3,5-dibromophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 54769805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).