(6aS,12bS)-4-chloro-9-methyl-5,6,6a,7,8,12b-hexahydrobenzo[c]phenanthrene-1,12-diol

C19H19ClO2 — CID 134510388

IUPAC(6aS,12bS)-4-chloro-9-methyl-5,6,6a,7,8,12b-hexahydrobenzo[c]phenanthrene-1,12-diol
SMILESCc1ccc(O)c2c1CC[C@H]1CCc3c(Cl)ccc(O)c3[C@H]21
InChIInChI=1S/C19H19ClO2/c1-10-2-8-15(21)18-12(10)5-3-11-4-6-13-14(20)7-9-16(22)19(13)17(11)18/h2,7-9,11,17,21-22H,3-6H2,1H3/t11-,17-/m0/s1
InChIKeyBCQFBSODJHMXKY-GTNSWQLSSA-N
MW314.81 g/mol
LogP4.70
Rot. Bonds

About (6aS,12bS)-4-chloro-9-methyl-5,6,6a,7,8,12b-hexahydrobenzo[c]phenanthrene-1,12-diol

(6aS,12bS)-4-chloro-9-methyl-5,6,6a,7,8,12b-hexahydrobenzo[c]phenanthrene-1,12-diol (PubChem CID 134510388) has the molecular formula C19H19ClO2 and a molecular weight of 314.81 g/mol. Its IUPAC name is (6aS,12bS)-4-chloro-9-methyl-5,6,6a,7,8,12b-hexahydrobenzo[c]phenanthrene-1,12-diol.

Molecular Properties

Compound Name(6aS,12bS)-4-chloro-9-methyl-5,6,6a,7,8,12b-hexahydrobenzo[c]phenanthrene-1,12-diol
PubChem CID134510388
Molecular FormulaC19H19ClO2
Molecular Weight314.81 g/mol
Exact Mass314.11
IUPAC Name(6aS,12bS)-4-chloro-9-methyl-5,6,6a,7,8,12b-hexahydrobenzo[c]phenanthrene-1,12-diol
SMILESCc1ccc(O)c2c1CC[C@H]1CCc3c(Cl)ccc(O)c3[C@H]21
InChIInChI=1S/C19H19ClO2/c1-10-2-8-15(21)18-12(10)5-3-11-4-6-13-14(20)7-9-16(22)19(13)17(11)18/h2,7-9,11,17,21-22H,3-6H2,1H3/t11-,17-/m0/s1
InChIKeyBCQFBSODJHMXKY-GTNSWQLSSA-N
XLogP4.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (6aS,12bS)-4-chloro-9-methyl-5,6,6a,7,8,12b-hexahydrobenzo[c]phenanthrene-1,12-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aS,12bS)-4-chloro-9-methyl-5,6,6a,7,8,12b-hexahydrobenzo[c]phenanthrene-1,12-diol?
The IUPAC name of (6aS,12bS)-4-chloro-9-methyl-5,6,6a,7,8,12b-hexahydrobenzo[c]phenanthrene-1,12-diol (CID 134510388) is (6aS,12bS)-4-chloro-9-methyl-5,6,6a,7,8,12b-hexahydrobenzo[c]phenanthrene-1,12-diol.
What is the SMILES notation for (6aS,12bS)-4-chloro-9-methyl-5,6,6a,7,8,12b-hexahydrobenzo[c]phenanthrene-1,12-diol?
The canonical SMILES for (6aS,12bS)-4-chloro-9-methyl-5,6,6a,7,8,12b-hexahydrobenzo[c]phenanthrene-1,12-diol is Cc1ccc(O)c2c1CC[C@H]1CCc3c(Cl)ccc(O)c3[C@H]21.
What is the InChIKey of (6aS,12bS)-4-chloro-9-methyl-5,6,6a,7,8,12b-hexahydrobenzo[c]phenanthrene-1,12-diol?
The InChIKey is BCQFBSODJHMXKY-GTNSWQLSSA-N. The full InChI is InChI=1S/C19H19ClO2/c1-10-2-8-15(21)18-12(10)5-3-11-4-6-13-14(20)7-9-16(22)19(13)17(11)18/h2,7-9,11,17,21-22H,3-6H2,1H3/t11-,17-/m0/s1.
What are the key properties of (6aS,12bS)-4-chloro-9-methyl-5,6,6a,7,8,12b-hexahydrobenzo[c]phenanthrene-1,12-diol?
(6aS,12bS)-4-chloro-9-methyl-5,6,6a,7,8,12b-hexahydrobenzo[c]phenanthrene-1,12-diol has a molecular weight of 314.81 g/mol, XLogP of 4.70, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,12bS)-4-chloro-9-methyl-5,6,6a,7,8,12b-hexahydrobenzo[c]phenanthrene-1,12-diol is sourced from PubChem (CID 134510388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).