methyl (1S,15S,17S,18R,19R,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-19-carboxylate

C33H41N2O9+ — CID 11865462

IUPACmethyl (1S,15S,17S,18R,19R,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-19-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CC[NH+]3C[C@H]2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIInChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/p+1/t18-,22-,24+,27+,28-,31+/m1/s1
InChIKeyQEVHRUUCFGRFIF-CNBSJGBVSA-O
MW609.70 g/mol
LogP2.75
Rot. Bonds8

About methyl (1S,15S,17S,18R,19R,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-19-carboxylate

methyl (1S,15S,17S,18R,19R,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-19-carboxylate (PubChem CID 11865462) has the molecular formula C33H41N2O9+ and a molecular weight of 609.70 g/mol. Its IUPAC name is methyl (1S,15S,17S,18R,19R,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-19-carboxylate.

Molecular Properties

Compound Namemethyl (1S,15S,17S,18R,19R,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-19-carboxylate
PubChem CID11865462
Molecular FormulaC33H41N2O9+
Molecular Weight609.70 g/mol
Exact Mass609.28
IUPAC Namemethyl (1S,15S,17S,18R,19R,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-19-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CC[NH+]3C[C@H]2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIInChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/p+1/t18-,22-,24+,27+,28-,31+/m1/s1
InChIKeyQEVHRUUCFGRFIF-CNBSJGBVSA-O
XLogP2.75
TPSA118.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.70
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl (1S,15S,17S,18R,19R,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-19-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,15S,17S,18R,19R,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-19-carboxylate?
The IUPAC name of methyl (1S,15S,17S,18R,19R,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-19-carboxylate (CID 11865462) is methyl (1S,15S,17S,18R,19R,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-19-carboxylate.
What is the SMILES notation for methyl (1S,15S,17S,18R,19R,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-19-carboxylate?
The canonical SMILES for methyl (1S,15S,17S,18R,19R,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-19-carboxylate is COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CC[NH+]3C[C@H]2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC.
What is the InChIKey of methyl (1S,15S,17S,18R,19R,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-19-carboxylate?
The InChIKey is QEVHRUUCFGRFIF-CNBSJGBVSA-O. The full InChI is InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/p+1/t18-,22-,24+,27+,28-,31+/m1/s1.
What are the key properties of methyl (1S,15S,17S,18R,19R,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-19-carboxylate?
methyl (1S,15S,17S,18R,19R,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-19-carboxylate has a molecular weight of 609.70 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,15S,17S,18R,19R,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-3,11,12,13,14,15,16,17,18,19,20,21-dodecahydro-1H-yohimban-13-ium-19-carboxylate is sourced from PubChem (CID 11865462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).