methyl (1R,15S,17R,18R,19S,20S)-17-[4-[(3,5-difluorophenyl)methoxycarbonyloxy]-3,5-dimethoxybenzoyl]oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

C40H42F2N2O11 — CID 118133146

IUPACmethyl (1R,15S,17R,18R,19S,20S)-17-[4-[(3,5-difluorophenyl)methoxycarbonyloxy]-3,5-dimethoxybenzoyl]oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC(=O)OCc3cc(F)cc(F)c3)c(OC)c2)[C@@H]1OC
InChIInChI=1S/C40H42F2N2O11/c1-48-25-6-7-26-27-8-9-44-18-22-14-33(37(51-4)34(39(46)52-5)28(22)17-30(44)35(27)43-29(26)16-25)54-38(45)21-12-31(49-2)36(32(13-21)50-3)55-40(47)53-19-20-10-23(41)15-24(42)11-20/h6-7,10-13,15-16,22,28,30,33-34,37,43H,8-9,14,17-19H2,1-5H3/t22-,28+,30-,33-,34+,37+/m1/s1
InChIKeyKMKYOEBDTADSCZ-ULSJKCEZSA-N
MW764.77 g/mol
LogP6.16
Rot. Bonds10

About methyl (1R,15S,17R,18R,19S,20S)-17-[4-[(3,5-difluorophenyl)methoxycarbonyloxy]-3,5-dimethoxybenzoyl]oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

methyl (1R,15S,17R,18R,19S,20S)-17-[4-[(3,5-difluorophenyl)methoxycarbonyloxy]-3,5-dimethoxybenzoyl]oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (PubChem CID 118133146) has the molecular formula C40H42F2N2O11 and a molecular weight of 764.77 g/mol. Its IUPAC name is methyl (1R,15S,17R,18R,19S,20S)-17-[4-[(3,5-difluorophenyl)methoxycarbonyloxy]-3,5-dimethoxybenzoyl]oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate.

Molecular Properties

Compound Namemethyl (1R,15S,17R,18R,19S,20S)-17-[4-[(3,5-difluorophenyl)methoxycarbonyloxy]-3,5-dimethoxybenzoyl]oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
PubChem CID118133146
Molecular FormulaC40H42F2N2O11
Molecular Weight764.77 g/mol
Exact Mass764.28
IUPAC Namemethyl (1R,15S,17R,18R,19S,20S)-17-[4-[(3,5-difluorophenyl)methoxycarbonyloxy]-3,5-dimethoxybenzoyl]oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC(=O)OCc3cc(F)cc(F)c3)c(OC)c2)[C@@H]1OC
InChIInChI=1S/C40H42F2N2O11/c1-48-25-6-7-26-27-8-9-44-18-22-14-33(37(51-4)34(39(46)52-5)28(22)17-30(44)35(27)43-29(26)16-25)54-38(45)21-12-31(49-2)36(32(13-21)50-3)55-40(47)53-19-20-10-23(41)15-24(42)11-20/h6-7,10-13,15-16,22,28,30,33-34,37,43H,8-9,14,17-19H2,1-5H3/t22-,28+,30-,33-,34+,37+/m1/s1
InChIKeyKMKYOEBDTADSCZ-ULSJKCEZSA-N
XLogP6.16
TPSA144.08 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.77
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze methyl (1R,15S,17R,18R,19S,20S)-17-[4-[(3,5-difluorophenyl)methoxycarbonyloxy]-3,5-dimethoxybenzoyl]oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,15S,17R,18R,19S,20S)-17-[4-[(3,5-difluorophenyl)methoxycarbonyloxy]-3,5-dimethoxybenzoyl]oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?
The IUPAC name of methyl (1R,15S,17R,18R,19S,20S)-17-[4-[(3,5-difluorophenyl)methoxycarbonyloxy]-3,5-dimethoxybenzoyl]oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (CID 118133146) is methyl (1R,15S,17R,18R,19S,20S)-17-[4-[(3,5-difluorophenyl)methoxycarbonyloxy]-3,5-dimethoxybenzoyl]oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate.
What is the SMILES notation for methyl (1R,15S,17R,18R,19S,20S)-17-[4-[(3,5-difluorophenyl)methoxycarbonyloxy]-3,5-dimethoxybenzoyl]oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?
The canonical SMILES for methyl (1R,15S,17R,18R,19S,20S)-17-[4-[(3,5-difluorophenyl)methoxycarbonyloxy]-3,5-dimethoxybenzoyl]oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate is COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC(=O)OCc3cc(F)cc(F)c3)c(OC)c2)[C@@H]1OC.
What is the InChIKey of methyl (1R,15S,17R,18R,19S,20S)-17-[4-[(3,5-difluorophenyl)methoxycarbonyloxy]-3,5-dimethoxybenzoyl]oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?
The InChIKey is KMKYOEBDTADSCZ-ULSJKCEZSA-N. The full InChI is InChI=1S/C40H42F2N2O11/c1-48-25-6-7-26-27-8-9-44-18-22-14-33(37(51-4)34(39(46)52-5)28(22)17-30(44)35(27)43-29(26)16-25)54-38(45)21-12-31(49-2)36(32(13-21)50-3)55-40(47)53-19-20-10-23(41)15-24(42)11-20/h6-7,10-13,15-16,22,28,30,33-34,37,43H,8-9,14,17-19H2,1-5H3/t22-,28+,30-,33-,34+,37+/m1/s1.
What are the key properties of methyl (1R,15S,17R,18R,19S,20S)-17-[4-[(3,5-difluorophenyl)methoxycarbonyloxy]-3,5-dimethoxybenzoyl]oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?
methyl (1R,15S,17R,18R,19S,20S)-17-[4-[(3,5-difluorophenyl)methoxycarbonyloxy]-3,5-dimethoxybenzoyl]oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate has a molecular weight of 764.77 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,15S,17R,18R,19S,20S)-17-[4-[(3,5-difluorophenyl)methoxycarbonyloxy]-3,5-dimethoxybenzoyl]oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate is sourced from PubChem (CID 118133146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).