methyl 2-[(5Z,7E)-9-[[10-acetyloxy-7-hydroxy-5,9-dimethyl-6-oxo-1-[(E)-4-oxopent-2-en-2-yl]benzo[f][1,3]benzodioxin-8-yl]amino]-3-hydroxy-4,8-dimethyl-9-oxonona-5,7-dien-2-yl]-4,6-dihydroxy-5-methyloxane-3-carboxylate

C40H49NO14 — CID 135443562

About methyl 2-[(5Z,7E)-9-[[10-acetyloxy-7-hydroxy-5,9-dimethyl-6-oxo-1-[(E)-4-oxopent-2-en-2-yl]benzo[f][1,3]benzodioxin-8-yl]amino]-3-hydroxy-4,8-dimethyl-9-oxonona-5,7-dien-2-yl]-4,6-dihydroxy-5-methyloxane-3-carboxylate

methyl 2-[(5Z,7E)-9-[[10-acetyloxy-7-hydroxy-5,9-dimethyl-6-oxo-1-[(E)-4-oxopent-2-en-2-yl]benzo[f][1,3]benzodioxin-8-yl]amino]-3-hydroxy-4,8-dimethyl-9-oxonona-5,7-dien-2-yl]-4,6-dihydroxy-5-methyloxane-3-carboxylate (PubChem CID 135443562) has the molecular formula C40H49NO14 and a molecular weight of 767.82 g/mol. Its IUPAC name is methyl 2-[(5Z,7E)-9-[[10-acetyloxy-7-hydroxy-5,9-dimethyl-6-oxo-1-[(E)-4-oxopent-2-en-2-yl]benzo[f][1,3]benzodioxin-8-yl]amino]-3-hydroxy-4,8-dimethyl-9-oxonona-5,7-dien-2-yl]-4,6-dihydroxy-5-methyloxane-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(5Z,7E)-9-[[10-acetyloxy-7-hydroxy-5,9-dimethyl-6-oxo-1-[(E)-4-oxopent-2-en-2-yl]benzo[f][1,3]benzodioxin-8-yl]amino]-3-hydroxy-4,8-dimethyl-9-oxonona-5,7-dien-2-yl]-4,6-dihydroxy-5-methyloxane-3-carboxylate
• PubChem CID: 135443562
• Molecular Formula: C40H49NO14
• Molecular Weight: 767.82 g/mol
• Exact Mass: 767.32
• IUPAC Name: methyl 2-[(5Z,7E)-9-[[10-acetyloxy-7-hydroxy-5,9-dimethyl-6-oxo-1-[(E)-4-oxopent-2-en-2-yl]benzo[f][1,3]benzodioxin-8-yl]amino]-3-hydroxy-4,8-dimethyl-9-oxonona-5,7-dien-2-yl]-4,6-dihydroxy-5-methyloxane-3-carboxylate
• SMILES: COC(=O)C1C(O)C(C)C(O)OC1C(C)C(O)C(C)/C=C\C=C(/C)C(=O)Nc1c(C)c(OC(C)=O)c2c(c1O)C(=O)C(C)=C1OCOC(/C(C)=C/C(C)=O)=C12
• InChI: InChI=1S/C40H49NO14/c1-16(30(44)21(6)37-28(40(50)51-10)32(46)23(8)39(49)55-37)12-11-13-17(2)38(48)41-29-20(5)36(54-24(9)43)25-26(33(29)47)31(45)22(7)35-27(25)34(52-15-53-35)18(3)14-19(4)42/h11-14,16,21,23,28,30,32,37,39,44,46-47,49H,15H2,1-10H3,(H,41,48)/b12-11-,17-13+,18-14+
• InChIKey: MIUJOEGCYRFQIS-VWSKNAGGSA-N
• XLogP: 3.92
• TPSA: 224.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.82
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z,7E)-9-[[10-acetyloxy-7-hydroxy-5,9-dimethyl-6-oxo-1-[(E)-4-oxopent-2-en-2-yl]benzo[f][1,3]benzodioxin-8-yl]amino]-3-hydroxy-4,8-dimethyl-9-oxonona-5,7-dien-2-yl]-4,6-dihydroxy-5-methyloxane-3-carboxylate?

The IUPAC name of methyl 2-[(5Z,7E)-9-[[10-acetyloxy-7-hydroxy-5,9-dimethyl-6-oxo-1-[(E)-4-oxopent-2-en-2-yl]benzo[f][1,3]benzodioxin-8-yl]amino]-3-hydroxy-4,8-dimethyl-9-oxonona-5,7-dien-2-yl]-4,6-dihydroxy-5-methyloxane-3-carboxylate (CID 135443562) is methyl 2-[(5Z,7E)-9-[[10-acetyloxy-7-hydroxy-5,9-dimethyl-6-oxo-1-[(E)-4-oxopent-2-en-2-yl]benzo[f][1,3]benzodioxin-8-yl]amino]-3-hydroxy-4,8-dimethyl-9-oxonona-5,7-dien-2-yl]-4,6-dihydroxy-5-methyloxane-3-carboxylate.

What is the SMILES notation for methyl 2-[(5Z,7E)-9-[[10-acetyloxy-7-hydroxy-5,9-dimethyl-6-oxo-1-[(E)-4-oxopent-2-en-2-yl]benzo[f][1,3]benzodioxin-8-yl]amino]-3-hydroxy-4,8-dimethyl-9-oxonona-5,7-dien-2-yl]-4,6-dihydroxy-5-methyloxane-3-carboxylate?

The canonical SMILES for methyl 2-[(5Z,7E)-9-[[10-acetyloxy-7-hydroxy-5,9-dimethyl-6-oxo-1-[(E)-4-oxopent-2-en-2-yl]benzo[f][1,3]benzodioxin-8-yl]amino]-3-hydroxy-4,8-dimethyl-9-oxonona-5,7-dien-2-yl]-4,6-dihydroxy-5-methyloxane-3-carboxylate is COC(=O)C1C(O)C(C)C(O)OC1C(C)C(O)C(C)/C=C\C=C(/C)C(=O)Nc1c(C)c(OC(C)=O)c2c(c1O)C(=O)C(C)=C1OCOC(/C(C)=C/C(C)=O)=C12.

What is the InChIKey of methyl 2-[(5Z,7E)-9-[[10-acetyloxy-7-hydroxy-5,9-dimethyl-6-oxo-1-[(E)-4-oxopent-2-en-2-yl]benzo[f][1,3]benzodioxin-8-yl]amino]-3-hydroxy-4,8-dimethyl-9-oxonona-5,7-dien-2-yl]-4,6-dihydroxy-5-methyloxane-3-carboxylate?

The InChIKey is MIUJOEGCYRFQIS-VWSKNAGGSA-N. The full InChI is InChI=1S/C40H49NO14/c1-16(30(44)21(6)37-28(40(50)51-10)32(46)23(8)39(49)55-37)12-11-13-17(2)38(48)41-29-20(5)36(54-24(9)43)25-26(33(29)47)31(45)22(7)35-27(25)34(52-15-53-35)18(3)14-19(4)42/h11-14,16,21,23,28,30,32,37,39,44,46-47,49H,15H2,1-10H3,(H,41,48)/b12-11-,17-13+,18-14+.

What are the key properties of methyl 2-[(5Z,7E)-9-[[10-acetyloxy-7-hydroxy-5,9-dimethyl-6-oxo-1-[(E)-4-oxopent-2-en-2-yl]benzo[f][1,3]benzodioxin-8-yl]amino]-3-hydroxy-4,8-dimethyl-9-oxonona-5,7-dien-2-yl]-4,6-dihydroxy-5-methyloxane-3-carboxylate?

methyl 2-[(5Z,7E)-9-[[10-acetyloxy-7-hydroxy-5,9-dimethyl-6-oxo-1-[(E)-4-oxopent-2-en-2-yl]benzo[f][1,3]benzodioxin-8-yl]amino]-3-hydroxy-4,8-dimethyl-9-oxonona-5,7-dien-2-yl]-4,6-dihydroxy-5-methyloxane-3-carboxylate has a molecular weight of 767.82 g/mol, XLogP of 3.92, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z,7E)-9-[[10-acetyloxy-7-hydroxy-5,9-dimethyl-6-oxo-1-[(E)-4-oxopent-2-en-2-yl]benzo[f][1,3]benzodioxin-8-yl]amino]-3-hydroxy-4,8-dimethyl-9-oxonona-5,7-dien-2-yl]-4,6-dihydroxy-5-methyloxane-3-carboxylate is sourced from PubChem (CID 135443562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).