(8R,9S,13S,14S,17R)-17-[(3,4-dichlorophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C25H28Cl2O2 — CID 10693977

IUPAC(8R,9S,13S,14S,17R)-17-[(3,4-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)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H28Cl2O2/c1-24-10-8-19-18-6-4-17(28)13-16(18)3-5-20(19)21(24)9-11-25(24,29)14-15-2-7-22(26)23(27)12-15/h2,4,6-7,12-13,19-21,28-29H,3,5,8-11,14H2,1H3/t19-,20-,21+,24+,25-/m1/s1
InChIKeyINENAPRMWVFCIT-XIKCKBGFSA-N
MW431.40 g/mol
LogP6.53
Rot. Bonds2

About (8R,9S,13S,14S,17R)-17-[(3,4-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-[(3,4-dichlorophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 10693977) has the molecular formula C25H28Cl2O2 and a molecular weight of 431.40 g/mol. Its IUPAC name is (8R,9S,13S,14S,17R)-17-[(3,4-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-[(3,4-dichlorophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID10693977
Molecular FormulaC25H28Cl2O2
Molecular Weight431.40 g/mol
Exact Mass430.15
IUPAC Name(8R,9S,13S,14S,17R)-17-[(3,4-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)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H28Cl2O2/c1-24-10-8-19-18-6-4-17(28)13-16(18)3-5-20(19)21(24)9-11-25(24,29)14-15-2-7-22(26)23(27)12-15/h2,4,6-7,12-13,19-21,28-29H,3,5,8-11,14H2,1H3/t19-,20-,21+,24+,25-/m1/s1
InChIKeyINENAPRMWVFCIT-XIKCKBGFSA-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-[(3,4-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-[(3,4-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-[(3,4-dichlorophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 10693977) is (8R,9S,13S,14S,17R)-17-[(3,4-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-[(3,4-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-[(3,4-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)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (8R,9S,13S,14S,17R)-17-[(3,4-dichlorophenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is INENAPRMWVFCIT-XIKCKBGFSA-N. The full InChI is InChI=1S/C25H28Cl2O2/c1-24-10-8-19-18-6-4-17(28)13-16(18)3-5-20(19)21(24)9-11-25(24,29)14-15-2-7-22(26)23(27)12-15/h2,4,6-7,12-13,19-21,28-29H,3,5,8-11,14H2,1H3/t19-,20-,21+,24+,25-/m1/s1.
What are the key properties of (8R,9S,13S,14S,17R)-17-[(3,4-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-[(3,4-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-[(3,4-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 10693977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).