(5Z,10R,13E,15E,17E,23R,26Z)-2-methoxy-2,6,10,14,23,27,31-heptamethyl-19-methylidenedotriaconta-5,13,15,17,26-pentaen-3-one

C41H70O2 — CID 163201266

About (5Z,10R,13E,15E,17E,23R,26Z)-2-methoxy-2,6,10,14,23,27,31-heptamethyl-19-methylidenedotriaconta-5,13,15,17,26-pentaen-3-one

(5Z,10R,13E,15E,17E,23R,26Z)-2-methoxy-2,6,10,14,23,27,31-heptamethyl-19-methylidenedotriaconta-5,13,15,17,26-pentaen-3-one (PubChem CID 163201266) has the molecular formula C41H70O2 and a molecular weight of 595.01 g/mol. Its IUPAC name is (5Z,10R,13E,15E,17E,23R,26Z)-2-methoxy-2,6,10,14,23,27,31-heptamethyl-19-methylidenedotriaconta-5,13,15,17,26-pentaen-3-one.

Molecular Properties

• Compound Name: (5Z,10R,13E,15E,17E,23R,26Z)-2-methoxy-2,6,10,14,23,27,31-heptamethyl-19-methylidenedotriaconta-5,13,15,17,26-pentaen-3-one
• PubChem CID: 163201266
• Molecular Formula: C41H70O2
• Molecular Weight: 595.01 g/mol
• Exact Mass: 594.54
• IUPAC Name: (5Z,10R,13E,15E,17E,23R,26Z)-2-methoxy-2,6,10,14,23,27,31-heptamethyl-19-methylidenedotriaconta-5,13,15,17,26-pentaen-3-one
• SMILES: C=C(/C=C/C=C/C(C)=C/CC[C@H](C)CCC/C(C)=C\CC(=O)C(C)(C)OC)CCC[C@@H](C)CC/C=C(/C)CCCC(C)C
• InChI: InChI=1S/C41H70O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,20-21,24-25,31,33,37-38H,3,14-19,22-23,26-30,32H2,1-2,4-11H3/b20-12+,21-13+,35-24+,36-25-,39-31-/t37-,38+/m1/s1
• InChIKey: FPSCIJGYAKLEEP-XOFQIBFMSA-N
• XLogP: 12.88
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 25
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.01
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z,10R,13E,15E,17E,23R,26Z)-2-methoxy-2,6,10,14,23,27,31-heptamethyl-19-methylidenedotriaconta-5,13,15,17,26-pentaen-3-one?

The IUPAC name of (5Z,10R,13E,15E,17E,23R,26Z)-2-methoxy-2,6,10,14,23,27,31-heptamethyl-19-methylidenedotriaconta-5,13,15,17,26-pentaen-3-one (CID 163201266) is (5Z,10R,13E,15E,17E,23R,26Z)-2-methoxy-2,6,10,14,23,27,31-heptamethyl-19-methylidenedotriaconta-5,13,15,17,26-pentaen-3-one.

What is the SMILES notation for (5Z,10R,13E,15E,17E,23R,26Z)-2-methoxy-2,6,10,14,23,27,31-heptamethyl-19-methylidenedotriaconta-5,13,15,17,26-pentaen-3-one?

The canonical SMILES for (5Z,10R,13E,15E,17E,23R,26Z)-2-methoxy-2,6,10,14,23,27,31-heptamethyl-19-methylidenedotriaconta-5,13,15,17,26-pentaen-3-one is C=C(/C=C/C=C/C(C)=C/CC[C@H](C)CCC/C(C)=C\CC(=O)C(C)(C)OC)CCC[C@@H](C)CC/C=C(/C)CCCC(C)C.

What is the InChIKey of (5Z,10R,13E,15E,17E,23R,26Z)-2-methoxy-2,6,10,14,23,27,31-heptamethyl-19-methylidenedotriaconta-5,13,15,17,26-pentaen-3-one?

The InChIKey is FPSCIJGYAKLEEP-XOFQIBFMSA-N. The full InChI is InChI=1S/C41H70O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,20-21,24-25,31,33,37-38H,3,14-19,22-23,26-30,32H2,1-2,4-11H3/b20-12+,21-13+,35-24+,36-25-,39-31-/t37-,38+/m1/s1.

What are the key properties of (5Z,10R,13E,15E,17E,23R,26Z)-2-methoxy-2,6,10,14,23,27,31-heptamethyl-19-methylidenedotriaconta-5,13,15,17,26-pentaen-3-one?

(5Z,10R,13E,15E,17E,23R,26Z)-2-methoxy-2,6,10,14,23,27,31-heptamethyl-19-methylidenedotriaconta-5,13,15,17,26-pentaen-3-one has a molecular weight of 595.01 g/mol, XLogP of 12.88, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,10R,13E,15E,17E,23R,26Z)-2-methoxy-2,6,10,14,23,27,31-heptamethyl-19-methylidenedotriaconta-5,13,15,17,26-pentaen-3-one is sourced from PubChem (CID 163201266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).