2,9,10-trimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol

C20H36NO4+ — CID 163119712

IUPAC2,9,10-trimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
SMILESCOC1CC2C(CC[NH+]3CC4C(CCC(OC)C4OC)CC23)CC1O
InChIInChI=1S/C20H35NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h12-20,22H,4-11H2,1-3H3/p+1
InChIKeyPRSYWMGENLRBTE-UHFFFAOYSA-O
MW354.51 g/mol
LogP0.51
Rot. Bonds3

About 2,9,10-trimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol

2,9,10-trimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol (PubChem CID 163119712) has the molecular formula C20H36NO4+ and a molecular weight of 354.51 g/mol. Its IUPAC name is 2,9,10-trimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol.

Molecular Properties

Compound Name2,9,10-trimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
PubChem CID163119712
Molecular FormulaC20H36NO4+
Molecular Weight354.51 g/mol
Exact Mass354.26
IUPAC Name2,9,10-trimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
SMILESCOC1CC2C(CC[NH+]3CC4C(CCC(OC)C4OC)CC23)CC1O
InChIInChI=1S/C20H35NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h12-20,22H,4-11H2,1-3H3/p+1
InChIKeyPRSYWMGENLRBTE-UHFFFAOYSA-O
XLogP0.51
TPSA52.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,9,10-trimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol with MolForge

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Related Compounds

16-methoxy-6,8-dioxa-1-azoniapentacyclo[11.8.0.03,11.05,9.014,19]henicosan-17-ol
CID 163173981
2,3,9,10-tetramethoxy-13-methyl-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[3,2-a]isoquinolin-7-ium
CID 163129174
2,9,10-trimethoxy-13-methyl-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[3,2-a]isoquinolin-7-ium
CID 163157725
(11S)-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosan-11-ol
CID 163118246
16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosan-11-ol
CID 163118242
(1S,2R,3S)-3-methoxycyclopentane-1,2-diol
CID 130972133
4-methoxycyclohexane-1,2,3-triol
CID 54277163
2,3,9-trimethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinoline-4,10-diol
CID 163169795
2-methoxy-4-(oxiran-2-yl)cyclohexan-1-ol
CID 23118753
2,9,10-triethoxy-2,3,4,4a,5,6,8,8a,9,10,11,12,12a,13,13a,13b-hexadecahydro-1H-isoquinolino[2,1-b]isoquinolin-3-ol
CID 163144457
15,16-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosane
CID 163172353
3-[4-[[7-[(7-hydroxy-6-methoxy-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-8-yl)oxy]-6-methoxy-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-1-yl]methyl]cyclohexyl]oxy-4-methoxycyclohexane-1-carbaldehyde
CID 163156335

Frequently Asked Questions

What is the IUPAC name of 2,9,10-trimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol?
The IUPAC name of 2,9,10-trimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol (CID 163119712) is 2,9,10-trimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol.
What is the SMILES notation for 2,9,10-trimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol?
The canonical SMILES for 2,9,10-trimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol is COC1CC2C(CC[NH+]3CC4C(CCC(OC)C4OC)CC23)CC1O.
What is the InChIKey of 2,9,10-trimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol?
The InChIKey is PRSYWMGENLRBTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H35NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h12-20,22H,4-11H2,1-3H3/p+1.
What are the key properties of 2,9,10-trimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol?
2,9,10-trimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol has a molecular weight of 354.51 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,10-trimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,10,11,12,12a,13,13a,13b-octadecahydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol is sourced from PubChem (CID 163119712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).