(6aR,12bS)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol;hydrate;hydrochloride

C17H20ClNO3 — CID 23581820

IUPAC(6aR,12bS)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol;hydrate;hydrochloride
SMILESCl.O.Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2
InChIInChI=1S/C17H17NO2.ClH.H2O/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14;;/h1-4,7-8,14,17-20H,5-6,9H2;1H;1H2/t14-,17-;;/m1../s1
InChIKeyKYFYMRRISDKLIF-LVVRIOTCSA-N
MW321.80 g/mol
LogP2.24
Rot. Bonds

About (6aR,12bS)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol;hydrate;hydrochloride

(6aR,12bS)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol;hydrate;hydrochloride (PubChem CID 23581820) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is (6aR,12bS)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol;hydrate;hydrochloride.

Molecular Properties

Compound Name(6aR,12bS)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol;hydrate;hydrochloride
PubChem CID23581820
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name(6aR,12bS)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol;hydrate;hydrochloride
SMILESCl.O.Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2
InChIInChI=1S/C17H17NO2.ClH.H2O/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14;;/h1-4,7-8,14,17-20H,5-6,9H2;1H;1H2/t14-,17-;;/m1../s1
InChIKeyKYFYMRRISDKLIF-LVVRIOTCSA-N
XLogP2.24
TPSA83.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.24
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 (6aR,12bS)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol;hydrate;hydrochloride?
The IUPAC name of (6aR,12bS)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol;hydrate;hydrochloride (CID 23581820) is (6aR,12bS)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol;hydrate;hydrochloride.
What is the SMILES notation for (6aR,12bS)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol;hydrate;hydrochloride?
The canonical SMILES for (6aR,12bS)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol;hydrate;hydrochloride is Cl.O.Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2.
What is the InChIKey of (6aR,12bS)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol;hydrate;hydrochloride?
The InChIKey is KYFYMRRISDKLIF-LVVRIOTCSA-N. The full InChI is InChI=1S/C17H17NO2.ClH.H2O/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14;;/h1-4,7-8,14,17-20H,5-6,9H2;1H;1H2/t14-,17-;;/m1../s1.
What are the key properties of (6aR,12bS)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol;hydrate;hydrochloride?
(6aR,12bS)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol;hydrate;hydrochloride has a molecular weight of 321.80 g/mol, XLogP of 2.24, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,12bS)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol;hydrate;hydrochloride is sourced from PubChem (CID 23581820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).