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

C30H38O8 — CID 14609843

IUPAC(1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-hydroxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid
SMILESCOC1=C2OC(=O)[C@@]3(C)[C@@H]4CCC[C@H](O)[C@H]4C=C[C@H]3CCCC/C=C/[C@@H]3C=C(C(=O)O)[C@H](C)C[C@@]13OC2=O
InChIInChI=1S/C30H38O8/c1-17-16-30-19(15-21(17)26(32)33)10-7-5-4-6-9-18-13-14-20-22(11-8-12-23(20)31)29(18,2)28(35)37-24(25(30)36-3)27(34)38-30/h7,10,13-15,17-20,22-23,31H,4-6,8-9,11-12,16H2,1-3H3,(H,32,33)/b10-7+/t17-,18-,19-,20+,22-,23+,29-,30+/m1/s1
InChIKeyWNXQCUKNDOWJFH-GGYGIMPWSA-N
MW526.63 g/mol
LogP4.45
Rot. Bonds2

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

(1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-hydroxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid (PubChem CID 14609843) has the molecular formula C30H38O8 and a molecular weight of 526.63 g/mol. Its IUPAC name is (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-hydroxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-hydroxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid
PubChem CID14609843
Molecular FormulaC30H38O8
Molecular Weight526.63 g/mol
Exact Mass526.26
IUPAC Name(1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-hydroxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid
SMILESCOC1=C2OC(=O)[C@@]3(C)[C@@H]4CCC[C@H](O)[C@H]4C=C[C@H]3CCCC/C=C/[C@@H]3C=C(C(=O)O)[C@H](C)C[C@@]13OC2=O
InChIInChI=1S/C30H38O8/c1-17-16-30-19(15-21(17)26(32)33)10-7-5-4-6-9-18-13-14-20-22(11-8-12-23(20)31)29(18,2)28(35)37-24(25(30)36-3)27(34)38-30/h7,10,13-15,17-20,22-23,31H,4-6,8-9,11-12,16H2,1-3H3,(H,32,33)/b10-7+/t17-,18-,19-,20+,22-,23+,29-,30+/m1/s1
InChIKeyWNXQCUKNDOWJFH-GGYGIMPWSA-N
XLogP4.45
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-hydroxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid?
The IUPAC name of (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-hydroxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid (CID 14609843) is (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-hydroxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid.
What is the SMILES notation for (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-hydroxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid?
The canonical SMILES for (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-hydroxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid is COC1=C2OC(=O)[C@@]3(C)[C@@H]4CCC[C@H](O)[C@H]4C=C[C@H]3CCCC/C=C/[C@@H]3C=C(C(=O)O)[C@H](C)C[C@@]13OC2=O.
What is the InChIKey of (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-hydroxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid?
The InChIKey is WNXQCUKNDOWJFH-GGYGIMPWSA-N. The full InChI is InChI=1S/C30H38O8/c1-17-16-30-19(15-21(17)26(32)33)10-7-5-4-6-9-18-13-14-20-22(11-8-12-23(20)31)29(18,2)28(35)37-24(25(30)36-3)27(34)38-30/h7,10,13-15,17-20,22-23,31H,4-6,8-9,11-12,16H2,1-3H3,(H,32,33)/b10-7+/t17-,18-,19-,20+,22-,23+,29-,30+/m1/s1.
What are the key properties of (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-hydroxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid?
(1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-hydroxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid has a molecular weight of 526.63 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-hydroxy-28-methoxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid is sourced from PubChem (CID 14609843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).