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

C18H19NO2 — CID 57340488

IUPAC(6aS,12bR)-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol
SMILESCc1ccc2c(c1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIInChI=1S/C18H19NO2/c1-10-2-3-12-9-19-15-5-4-11-7-16(20)17(21)8-14(11)18(15)13(12)6-10/h2-3,6-8,15,18-21H,4-5,9H2,1H3/t15-,18-/m0/s1
InChIKeyDUJBUFXUMONRHW-YJBOKZPZSA-N
MW281.36 g/mol
LogP2.96
Rot. Bonds

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

(6aS,12bR)-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol (PubChem CID 57340488) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is (6aS,12bR)-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol.

Molecular Properties

Compound Name(6aS,12bR)-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol
PubChem CID57340488
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name(6aS,12bR)-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol
SMILESCc1ccc2c(c1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIInChI=1S/C18H19NO2/c1-10-2-3-12-9-19-15-5-4-11-7-16(20)17(21)8-14(11)18(15)13(12)6-10/h2-3,6-8,15,18-21H,4-5,9H2,1H3/t15-,18-/m0/s1
InChIKeyDUJBUFXUMONRHW-YJBOKZPZSA-N
XLogP2.96
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.96
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-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol?
The IUPAC name of (6aS,12bR)-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol (CID 57340488) is (6aS,12bR)-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol.
What is the SMILES notation for (6aS,12bR)-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol?
The canonical SMILES for (6aS,12bR)-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol is Cc1ccc2c(c1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2.
What is the InChIKey of (6aS,12bR)-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol?
The InChIKey is DUJBUFXUMONRHW-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H19NO2/c1-10-2-3-12-9-19-15-5-4-11-7-16(20)17(21)8-14(11)18(15)13(12)6-10/h2-3,6-8,15,18-21H,4-5,9H2,1H3/t15-,18-/m0/s1.
What are the key properties of (6aS,12bR)-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol?
(6aS,12bR)-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol has a molecular weight of 281.36 g/mol, XLogP of 2.96, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,12bR)-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol is sourced from PubChem (CID 57340488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).