(6aS,12bR)-2-phenyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol

C23H21NO2 — CID 139760133

IUPAC(6aS,12bR)-2-phenyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol
SMILESOc1cc2c(cc1O)[C@@H]1c3cc(-c4ccccc4)ccc3CN[C@H]1CC2
InChIInChI=1S/C23H21NO2/c25-21-11-16-8-9-20-23(19(16)12-22(21)26)18-10-15(6-7-17(18)13-24-20)14-4-2-1-3-5-14/h1-7,10-12,20,23-26H,8-9,13H2/t20-,23-/m0/s1
InChIKeyRMDMGQSKVJJQEX-REWPJTCUSA-N
MW343.43 g/mol
LogP4.31
Rot. Bonds1

About (6aS,12bR)-2-phenyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol

(6aS,12bR)-2-phenyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol (PubChem CID 139760133) has the molecular formula C23H21NO2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (6aS,12bR)-2-phenyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol.

Molecular Properties

Compound Name(6aS,12bR)-2-phenyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol
PubChem CID139760133
Molecular FormulaC23H21NO2
Molecular Weight343.43 g/mol
Exact Mass343.16
IUPAC Name(6aS,12bR)-2-phenyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol
SMILESOc1cc2c(cc1O)[C@@H]1c3cc(-c4ccccc4)ccc3CN[C@H]1CC2
InChIInChI=1S/C23H21NO2/c25-21-11-16-8-9-20-23(19(16)12-22(21)26)18-10-15(6-7-17(18)13-24-20)14-4-2-1-3-5-14/h1-7,10-12,20,23-26H,8-9,13H2/t20-,23-/m0/s1
InChIKeyRMDMGQSKVJJQEX-REWPJTCUSA-N
XLogP4.31
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS,12bR)-2-phenyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol?
The IUPAC name of (6aS,12bR)-2-phenyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol (CID 139760133) is (6aS,12bR)-2-phenyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol.
What is the SMILES notation for (6aS,12bR)-2-phenyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol?
The canonical SMILES for (6aS,12bR)-2-phenyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol is Oc1cc2c(cc1O)[C@@H]1c3cc(-c4ccccc4)ccc3CN[C@H]1CC2.
What is the InChIKey of (6aS,12bR)-2-phenyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol?
The InChIKey is RMDMGQSKVJJQEX-REWPJTCUSA-N. The full InChI is InChI=1S/C23H21NO2/c25-21-11-16-8-9-20-23(19(16)12-22(21)26)18-10-15(6-7-17(18)13-24-20)14-4-2-1-3-5-14/h1-7,10-12,20,23-26H,8-9,13H2/t20-,23-/m0/s1.
What are the key properties of (6aS,12bR)-2-phenyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol?
(6aS,12bR)-2-phenyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol has a molecular weight of 343.43 g/mol, XLogP of 4.31, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,12bR)-2-phenyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol is sourced from PubChem (CID 139760133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).