(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-8-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxopent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione

C40H50O7 — CID 71696705

About (1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-8-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxopent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione

(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-8-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxopent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione (PubChem CID 71696705) has the molecular formula C40H50O7 and a molecular weight of 642.83 g/mol. Its IUPAC name is (1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-8-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxopent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione.

Molecular Properties

• Compound Name: (1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-8-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxopent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione
• PubChem CID: 71696705
• Molecular Formula: C40H50O7
• Molecular Weight: 642.83 g/mol
• Exact Mass: 642.36
• IUPAC Name: (1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-8-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxopent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione
• SMILES: COc1c(C/C=C(\C)CCC=C(C)C)c(O)c(CC=C(C)C)c2c1C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(\C)C(C)=O)(C3=O)[C@@]14O2
• InChI: InChI=1S/C40H50O7/c1-22(2)12-11-13-24(5)15-17-28-33(42)29(16-14-23(3)4)36-32(35(28)45-10)34(43)30-20-27-21-31-38(8,9)47-39(37(27)44,40(30,31)46-36)19-18-25(6)26(7)41/h12,14-15,18,20,27,31,42H,11,13,16-17,19,21H2,1-10H3/b24-15+,25-18+/t27-,31+,39+,40-/m1/s1
• InChIKey: RLSJRBPTFGINEQ-YYXLGANVSA-N
• XLogP: 8.08
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.83
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-8-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxopent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione?

The IUPAC name of (1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-8-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxopent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione (CID 71696705) is (1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-8-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxopent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione.

What is the SMILES notation for (1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-8-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxopent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione?

The canonical SMILES for (1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-8-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxopent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione is COc1c(C/C=C(\C)CCC=C(C)C)c(O)c(CC=C(C)C)c2c1C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(\C)C(C)=O)(C3=O)[C@@]14O2.

What is the InChIKey of (1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-8-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxopent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione?

The InChIKey is RLSJRBPTFGINEQ-YYXLGANVSA-N. The full InChI is InChI=1S/C40H50O7/c1-22(2)12-11-13-24(5)15-17-28-33(42)29(16-14-23(3)4)36-32(35(28)45-10)34(43)30-20-27-21-31-38(8,9)47-39(37(27)44,40(30,31)46-36)19-18-25(6)26(7)41/h12,14-15,18,20,27,31,42H,11,13,16-17,19,21H2,1-10H3/b24-15+,25-18+/t27-,31+,39+,40-/m1/s1.

What are the key properties of (1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-8-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxopent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione?

(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-8-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxopent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione has a molecular weight of 642.83 g/mol, XLogP of 8.08, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-8-methoxy-17,17-dimethyl-5-(3-methylbut-2-enyl)-15-[(E)-3-methyl-4-oxopent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione is sourced from PubChem (CID 71696705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).