methyl (1S,3R,6S,7E,13R,16S,17S,21R,22R)-17-ethoxycarbonyloxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-7,14,25(28)-triene-4-carboxylate

C34H46O10 — CID 134973586

IUPACmethyl (1S,3R,6S,7E,13R,16S,17S,21R,22R)-17-ethoxycarbonyloxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-7,14,25(28)-triene-4-carboxylate
SMILESCCOC(=O)O[C@H]1CCC[C@@H]2[C@@H]1C=C[C@H]1CCCC/C=C/[C@@H]3CC(C(=O)OC)[C@H](C)C[C@]34OC(=O)C(=C4OC)OC(=O)[C@@]21C
InChIInChI=1S/C34H46O10/c1-6-41-32(38)42-26-15-11-14-25-23(26)17-16-21-12-9-7-8-10-13-22-18-24(29(35)40-5)20(2)19-34(22)28(39-4)27(30(36)44-34)43-31(37)33(21,25)3/h10,13,16-17,20-26H,6-9,11-12,14-15,18-19H2,1-5H3/b13-10+/t20-,21-,22-,23+,24?,25-,26+,33-,34+/m1/s1
InChIKeyRHASQAVYECKHMO-OIBXOMKSSA-N
MW614.73 g/mol
LogP5.80
Rot. Bonds4

About methyl (1S,3R,6S,7E,13R,16S,17S,21R,22R)-17-ethoxycarbonyloxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-7,14,25(28)-triene-4-carboxylate

methyl (1S,3R,6S,7E,13R,16S,17S,21R,22R)-17-ethoxycarbonyloxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-7,14,25(28)-triene-4-carboxylate (PubChem CID 134973586) has the molecular formula C34H46O10 and a molecular weight of 614.73 g/mol. Its IUPAC name is methyl (1S,3R,6S,7E,13R,16S,17S,21R,22R)-17-ethoxycarbonyloxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-7,14,25(28)-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,6S,7E,13R,16S,17S,21R,22R)-17-ethoxycarbonyloxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-7,14,25(28)-triene-4-carboxylate
PubChem CID134973586
Molecular FormulaC34H46O10
Molecular Weight614.73 g/mol
Exact Mass614.31
IUPAC Namemethyl (1S,3R,6S,7E,13R,16S,17S,21R,22R)-17-ethoxycarbonyloxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-7,14,25(28)-triene-4-carboxylate
SMILESCCOC(=O)O[C@H]1CCC[C@@H]2[C@@H]1C=C[C@H]1CCCC/C=C/[C@@H]3CC(C(=O)OC)[C@H](C)C[C@]34OC(=O)C(=C4OC)OC(=O)[C@@]21C
InChIInChI=1S/C34H46O10/c1-6-41-32(38)42-26-15-11-14-25-23(26)17-16-21-12-9-7-8-10-13-22-18-24(29(35)40-5)20(2)19-34(22)28(39-4)27(30(36)44-34)43-31(37)33(21,25)3/h10,13,16-17,20-26H,6-9,11-12,14-15,18-19H2,1-5H3/b13-10+/t20-,21-,22-,23+,24?,25-,26+,33-,34+/m1/s1
InChIKeyRHASQAVYECKHMO-OIBXOMKSSA-N
XLogP5.80
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.73
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,6S,7E,13R,16S,17S,21R,22R)-17-ethoxycarbonyloxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-7,14,25(28)-triene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,6S,7E,13R,16S,17S,21R,22R)-17-ethoxycarbonyloxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-7,14,25(28)-triene-4-carboxylate?
The IUPAC name of methyl (1S,3R,6S,7E,13R,16S,17S,21R,22R)-17-ethoxycarbonyloxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-7,14,25(28)-triene-4-carboxylate (CID 134973586) is methyl (1S,3R,6S,7E,13R,16S,17S,21R,22R)-17-ethoxycarbonyloxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-7,14,25(28)-triene-4-carboxylate.
What is the SMILES notation for methyl (1S,3R,6S,7E,13R,16S,17S,21R,22R)-17-ethoxycarbonyloxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-7,14,25(28)-triene-4-carboxylate?
The canonical SMILES for methyl (1S,3R,6S,7E,13R,16S,17S,21R,22R)-17-ethoxycarbonyloxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-7,14,25(28)-triene-4-carboxylate is CCOC(=O)O[C@H]1CCC[C@@H]2[C@@H]1C=C[C@H]1CCCC/C=C/[C@@H]3CC(C(=O)OC)[C@H](C)C[C@]34OC(=O)C(=C4OC)OC(=O)[C@@]21C.
What is the InChIKey of methyl (1S,3R,6S,7E,13R,16S,17S,21R,22R)-17-ethoxycarbonyloxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-7,14,25(28)-triene-4-carboxylate?
The InChIKey is RHASQAVYECKHMO-OIBXOMKSSA-N. The full InChI is InChI=1S/C34H46O10/c1-6-41-32(38)42-26-15-11-14-25-23(26)17-16-21-12-9-7-8-10-13-22-18-24(29(35)40-5)20(2)19-34(22)28(39-4)27(30(36)44-34)43-31(37)33(21,25)3/h10,13,16-17,20-26H,6-9,11-12,14-15,18-19H2,1-5H3/b13-10+/t20-,21-,22-,23+,24?,25-,26+,33-,34+/m1/s1.
What are the key properties of methyl (1S,3R,6S,7E,13R,16S,17S,21R,22R)-17-ethoxycarbonyloxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-7,14,25(28)-triene-4-carboxylate?
methyl (1S,3R,6S,7E,13R,16S,17S,21R,22R)-17-ethoxycarbonyloxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-7,14,25(28)-triene-4-carboxylate has a molecular weight of 614.73 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,6S,7E,13R,16S,17S,21R,22R)-17-ethoxycarbonyloxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-7,14,25(28)-triene-4-carboxylate is sourced from PubChem (CID 134973586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).