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

C25H28Cl2O2 — CID 10646335

IUPAC(8R,9S,13S,14S,17R)-17-[(2,6-dichlorophenyl)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)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C25H28Cl2O2/c1-24-11-9-18-17-8-6-16(28)13-15(17)5-7-19(18)21(24)10-12-25(24,29)14-20-22(26)3-2-4-23(20)27/h2-4,6,8,13,18-19,21,28-29H,5,7,9-12,14H2,1H3/t18-,19-,21+,24+,25-/m1/s1
InChIKeyIQFRLLQQBODHNR-KZYPNPOXSA-N
MW431.40 g/mol
LogP6.53
Rot. Bonds2

About (8R,9S,13S,14S,17R)-17-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 10646335) has the molecular formula C25H28Cl2O2 and a molecular weight of 431.40 g/mol. Its IUPAC name is (8R,9S,13S,14S,17R)-17-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID10646335
Molecular FormulaC25H28Cl2O2
Molecular Weight431.40 g/mol
Exact Mass430.15
IUPAC Name(8R,9S,13S,14S,17R)-17-[(2,6-dichlorophenyl)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)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C25H28Cl2O2/c1-24-11-9-18-17-8-6-16(28)13-15(17)5-7-19(18)21(24)10-12-25(24,29)14-20-22(26)3-2-4-23(20)27/h2-4,6,8,13,18-19,21,28-29H,5,7,9-12,14H2,1H3/t18-,19-,21+,24+,25-/m1/s1
InChIKeyIQFRLLQQBODHNR-KZYPNPOXSA-N
XLogP6.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.40
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8R,9S,13S,14S,17R)-17-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 10646335) is (8R,9S,13S,14S,17R)-17-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)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)Cc1c(Cl)cccc1Cl.
What is the InChIKey of (8R,9S,13S,14S,17R)-17-[(2,6-dichlorophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is IQFRLLQQBODHNR-KZYPNPOXSA-N. The full InChI is InChI=1S/C25H28Cl2O2/c1-24-11-9-18-17-8-6-16(28)13-15(17)5-7-19(18)21(24)10-12-25(24,29)14-20-22(26)3-2-4-23(20)27/h2-4,6,8,13,18-19,21,28-29H,5,7,9-12,14H2,1H3/t18-,19-,21+,24+,25-/m1/s1.
What are the key properties of (8R,9S,13S,14S,17R)-17-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 431.40 g/mol, XLogP of 6.53, 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-[(2,6-dichlorophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 10646335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).