methyl (1R,3S,4R,13R,14S,21R,22S)-9,10,11,27,28,29,32,33,34-nonamethoxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trimethoxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylate

C54H54O27 — CID 10653825

IUPACmethyl (1R,3S,4R,13R,14S,21R,22S)-9,10,11,27,28,29,32,33,34-nonamethoxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trimethoxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylate
SMILESCOC(=O)[C@H]1OC(=O)C=C2C(=O)O[C@H]3[C@@H]4OC(=O)c5cc(OC)c(OC)c(OC)c5-c5c(cc(OC)c(OC)c5OC)C(=O)OC[C@H]3O[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H]4OC(=O)c3cc(OC)c(OC)c(OC)c3[C@H]21
InChIInChI=1S/C54H54O27/c1-62-26-14-21(15-27(63-2)37(26)67-6)48(56)81-54-47-46-41(78-52(60)25-19-32(55)77-45(53(61)74-13)36(25)35-24(51(59)80-47)18-30(66-5)40(70-9)44(35)73-12)31(76-54)20-75-49(57)22-16-28(64-3)38(68-7)42(71-10)33(22)34-23(50(58)79-46)17-29(65-4)39(69-8)43(34)72-11/h14-19,31,36,41,45-47,54H,20H2,1-13H3/t31-,36+,41-,45+,46+,47-,54+/m1/s1
InChIKeyGSESPJIBDBWESJ-OIVPYYILSA-N
MW1135.00 g/mol
LogP3.99
Rot. Bonds15

About methyl (1R,3S,4R,13R,14S,21R,22S)-9,10,11,27,28,29,32,33,34-nonamethoxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trimethoxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylate

methyl (1R,3S,4R,13R,14S,21R,22S)-9,10,11,27,28,29,32,33,34-nonamethoxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trimethoxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylate (PubChem CID 10653825) has the molecular formula C54H54O27 and a molecular weight of 1135.00 g/mol. Its IUPAC name is methyl (1R,3S,4R,13R,14S,21R,22S)-9,10,11,27,28,29,32,33,34-nonamethoxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trimethoxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,4R,13R,14S,21R,22S)-9,10,11,27,28,29,32,33,34-nonamethoxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trimethoxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylate
PubChem CID10653825
Molecular FormulaC54H54O27
Molecular Weight1135.00 g/mol
Exact Mass1134.29
IUPAC Namemethyl (1R,3S,4R,13R,14S,21R,22S)-9,10,11,27,28,29,32,33,34-nonamethoxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trimethoxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylate
SMILESCOC(=O)[C@H]1OC(=O)C=C2C(=O)O[C@H]3[C@@H]4OC(=O)c5cc(OC)c(OC)c(OC)c5-c5c(cc(OC)c(OC)c5OC)C(=O)OC[C@H]3O[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H]4OC(=O)c3cc(OC)c(OC)c(OC)c3[C@H]21
InChIInChI=1S/C54H54O27/c1-62-26-14-21(15-27(63-2)37(26)67-6)48(56)81-54-47-46-41(78-52(60)25-19-32(55)77-45(53(61)74-13)36(25)35-24(51(59)80-47)18-30(66-5)40(70-9)44(35)73-12)31(76-54)20-75-49(57)22-16-28(64-3)38(68-7)42(71-10)33(22)34-23(50(58)79-46)17-29(65-4)39(69-8)43(34)72-11/h14-19,31,36,41,45-47,54H,20H2,1-13H3/t31-,36+,41-,45+,46+,47-,54+/m1/s1
InChIKeyGSESPJIBDBWESJ-OIVPYYILSA-N
XLogP3.99
TPSA304.09 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.00
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (1R,3S,4R,13R,14S,21R,22S)-9,10,11,27,28,29,32,33,34-nonamethoxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trimethoxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,4R,13R,14S,21R,22S)-9,10,11,27,28,29,32,33,34-nonamethoxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trimethoxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylate?
The IUPAC name of methyl (1R,3S,4R,13R,14S,21R,22S)-9,10,11,27,28,29,32,33,34-nonamethoxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trimethoxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylate (CID 10653825) is methyl (1R,3S,4R,13R,14S,21R,22S)-9,10,11,27,28,29,32,33,34-nonamethoxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trimethoxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylate.
What is the SMILES notation for methyl (1R,3S,4R,13R,14S,21R,22S)-9,10,11,27,28,29,32,33,34-nonamethoxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trimethoxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylate?
The canonical SMILES for methyl (1R,3S,4R,13R,14S,21R,22S)-9,10,11,27,28,29,32,33,34-nonamethoxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trimethoxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylate is COC(=O)[C@H]1OC(=O)C=C2C(=O)O[C@H]3[C@@H]4OC(=O)c5cc(OC)c(OC)c(OC)c5-c5c(cc(OC)c(OC)c5OC)C(=O)OC[C@H]3O[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H]4OC(=O)c3cc(OC)c(OC)c(OC)c3[C@H]21.
What is the InChIKey of methyl (1R,3S,4R,13R,14S,21R,22S)-9,10,11,27,28,29,32,33,34-nonamethoxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trimethoxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylate?
The InChIKey is GSESPJIBDBWESJ-OIVPYYILSA-N. The full InChI is InChI=1S/C54H54O27/c1-62-26-14-21(15-27(63-2)37(26)67-6)48(56)81-54-47-46-41(78-52(60)25-19-32(55)77-45(53(61)74-13)36(25)35-24(51(59)80-47)18-30(66-5)40(70-9)44(35)73-12)31(76-54)20-75-49(57)22-16-28(64-3)38(68-7)42(71-10)33(22)34-23(50(58)79-46)17-29(65-4)39(69-8)43(34)72-11/h14-19,31,36,41,45-47,54H,20H2,1-13H3/t31-,36+,41-,45+,46+,47-,54+/m1/s1.
What are the key properties of methyl (1R,3S,4R,13R,14S,21R,22S)-9,10,11,27,28,29,32,33,34-nonamethoxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trimethoxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylate?
methyl (1R,3S,4R,13R,14S,21R,22S)-9,10,11,27,28,29,32,33,34-nonamethoxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trimethoxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylate has a molecular weight of 1135.00 g/mol, XLogP of 3.99, 15 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,4R,13R,14S,21R,22S)-9,10,11,27,28,29,32,33,34-nonamethoxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trimethoxybenzoyl)oxy-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.04,22.07,12.013,18.025,30.031,36]nonatriaconta-7,9,11,17,25,27,29,31,33,35-decaene-14-carboxylate is sourced from PubChem (CID 10653825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).