(1S,3R,6R,7E,13R,16S,17S,21R,22R)-28-methoxy-17-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,22-dimethyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione

C34H48O9 — CID 134973579

IUPAC(1S,3R,6R,7E,13R,16S,17S,21R,22R)-28-methoxy-17-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,22-dimethyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione
SMILESCOCOCC1=C[C@H]2/C=C/CCCC[C@@H]3C=C[C@@H]4[C@@H](OCOC)CCC[C@H]4[C@]3(C)C(=O)OC3=C(OC)[C@@]2(C[C@H]1C)OC3=O
InChIInChI=1S/C34H48O9/c1-22-18-34-25(17-23(22)19-40-20-37-3)12-9-7-6-8-11-24-15-16-26-27(13-10-14-28(26)41-21-38-4)33(24,2)32(36)42-29(30(34)39-5)31(35)43-34/h9,12,15-17,22,24-28H,6-8,10-11,13-14,18-21H2,1-5H3/b12-9+/t22-,24-,25-,26+,27-,28+,33-,34+/m1/s1
InChIKeyJEHSSFNOTGBWRC-PSTGHCKMSA-N
MW600.75 g/mol
LogP5.61
Rot. Bonds8

About (1S,3R,6R,7E,13R,16S,17S,21R,22R)-28-methoxy-17-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,22-dimethyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione

(1S,3R,6R,7E,13R,16S,17S,21R,22R)-28-methoxy-17-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,22-dimethyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione (PubChem CID 134973579) has the molecular formula C34H48O9 and a molecular weight of 600.75 g/mol. Its IUPAC name is (1S,3R,6R,7E,13R,16S,17S,21R,22R)-28-methoxy-17-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,22-dimethyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione.

Molecular Properties

Compound Name(1S,3R,6R,7E,13R,16S,17S,21R,22R)-28-methoxy-17-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,22-dimethyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione
PubChem CID134973579
Molecular FormulaC34H48O9
Molecular Weight600.75 g/mol
Exact Mass600.33
IUPAC Name(1S,3R,6R,7E,13R,16S,17S,21R,22R)-28-methoxy-17-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,22-dimethyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione
SMILESCOCOCC1=C[C@H]2/C=C/CCCC[C@@H]3C=C[C@@H]4[C@@H](OCOC)CCC[C@H]4[C@]3(C)C(=O)OC3=C(OC)[C@@]2(C[C@H]1C)OC3=O
InChIInChI=1S/C34H48O9/c1-22-18-34-25(17-23(22)19-40-20-37-3)12-9-7-6-8-11-24-15-16-26-27(13-10-14-28(26)41-21-38-4)33(24,2)32(36)42-29(30(34)39-5)31(35)43-34/h9,12,15-17,22,24-28H,6-8,10-11,13-14,18-21H2,1-5H3/b12-9+/t22-,24-,25-,26+,27-,28+,33-,34+/m1/s1
InChIKeyJEHSSFNOTGBWRC-PSTGHCKMSA-N
XLogP5.61
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.75
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3R,6R,7E,13R,16S,17S,21R,22R)-28-methoxy-17-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,22-dimethyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione 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 (1S,3R,6R,7E,13R,16S,17S,21R,22R)-28-methoxy-17-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,22-dimethyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione?
The IUPAC name of (1S,3R,6R,7E,13R,16S,17S,21R,22R)-28-methoxy-17-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,22-dimethyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione (CID 134973579) is (1S,3R,6R,7E,13R,16S,17S,21R,22R)-28-methoxy-17-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,22-dimethyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione.
What is the SMILES notation for (1S,3R,6R,7E,13R,16S,17S,21R,22R)-28-methoxy-17-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,22-dimethyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione?
The canonical SMILES for (1S,3R,6R,7E,13R,16S,17S,21R,22R)-28-methoxy-17-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,22-dimethyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione is COCOCC1=C[C@H]2/C=C/CCCC[C@@H]3C=C[C@@H]4[C@@H](OCOC)CCC[C@H]4[C@]3(C)C(=O)OC3=C(OC)[C@@]2(C[C@H]1C)OC3=O.
What is the InChIKey of (1S,3R,6R,7E,13R,16S,17S,21R,22R)-28-methoxy-17-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,22-dimethyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione?
The InChIKey is JEHSSFNOTGBWRC-PSTGHCKMSA-N. The full InChI is InChI=1S/C34H48O9/c1-22-18-34-25(17-23(22)19-40-20-37-3)12-9-7-6-8-11-24-15-16-26-27(13-10-14-28(26)41-21-38-4)33(24,2)32(36)42-29(30(34)39-5)31(35)43-34/h9,12,15-17,22,24-28H,6-8,10-11,13-14,18-21H2,1-5H3/b12-9+/t22-,24-,25-,26+,27-,28+,33-,34+/m1/s1.
What are the key properties of (1S,3R,6R,7E,13R,16S,17S,21R,22R)-28-methoxy-17-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,22-dimethyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione?
(1S,3R,6R,7E,13R,16S,17S,21R,22R)-28-methoxy-17-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,22-dimethyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione has a molecular weight of 600.75 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,7E,13R,16S,17S,21R,22R)-28-methoxy-17-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,22-dimethyl-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-23,26-dione is sourced from PubChem (CID 134973579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).