[(8Z,11S,12S,13E,15S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

C38H60O13 — CID 122403326

About [(8Z,11S,12S,13E,15S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

[(8Z,11S,12S,13E,15S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (PubChem CID 122403326) has the molecular formula C38H60O13 and a molecular weight of 724.88 g/mol. Its IUPAC name is [(8Z,11S,12S,13E,15S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate.

Molecular Properties

• Compound Name: [(8Z,11S,12S,13E,15S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
• PubChem CID: 122403326
• Molecular Formula: C38H60O13
• Molecular Weight: 724.88 g/mol
• Exact Mass: 724.40
• IUPAC Name: [(8Z,11S,12S,13E,15S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
• SMILES: CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2CC(CO)OC(=O)CC(O)CC3CCCC(CC4CCOC(/C=C\C(C)(C)[C@]1(O)O2)O4)O3
• InChI: InChI=1S/C38H60O13/c1-5-6-7-8-9-13-32(41)50-36-25(19-33(42)45-4)18-30-23-31(24-39)48-34(43)21-26(40)20-27-11-10-12-28(47-27)22-29-15-17-46-35(49-29)14-16-37(2,3)38(36,44)51-30/h14,16,19,26-31,35-36,39-40,44H,5-13,15,17-18,20-24H2,1-4H3/b16-14-,25-19+/t26?,27?,28?,29?,30-,31?,35?,36-,38+/m0/s1
• InChIKey: NFEHLOAACAEFIK-XOBQQPMGSA-N
• XLogP: 4.33
• TPSA: 176.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.88
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8Z,11S,12S,13E,15S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?

The IUPAC name of [(8Z,11S,12S,13E,15S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (CID 122403326) is [(8Z,11S,12S,13E,15S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate.

What is the SMILES notation for [(8Z,11S,12S,13E,15S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?

The canonical SMILES for [(8Z,11S,12S,13E,15S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate is CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2CC(CO)OC(=O)CC(O)CC3CCCC(CC4CCOC(/C=C\C(C)(C)[C@]1(O)O2)O4)O3.

What is the InChIKey of [(8Z,11S,12S,13E,15S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?

The InChIKey is NFEHLOAACAEFIK-XOBQQPMGSA-N. The full InChI is InChI=1S/C38H60O13/c1-5-6-7-8-9-13-32(41)50-36-25(19-33(42)45-4)18-30-23-31(24-39)48-34(43)21-26(40)20-27-11-10-12-28(47-27)22-29-15-17-46-35(49-29)14-16-37(2,3)38(36,44)51-30/h14,16,19,26-31,35-36,39-40,44H,5-13,15,17-18,20-24H2,1-4H3/b16-14-,25-19+/t26?,27?,28?,29?,30-,31?,35?,36-,38+/m0/s1.

What are the key properties of [(8Z,11S,12S,13E,15S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?

[(8Z,11S,12S,13E,15S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate has a molecular weight of 724.88 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(8Z,11S,12S,13E,15S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate is sourced from PubChem (CID 122403326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).