[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-(decoxyiminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

C48H68N2O13 — CID 137186162

About [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-(decoxyiminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-(decoxyiminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate (PubChem CID 137186162) has the molecular formula C48H68N2O13 and a molecular weight of 881.07 g/mol. Its IUPAC name is [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-(decoxyiminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-(decoxyiminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
• PubChem CID: 137186162
• Molecular Formula: C48H68N2O13
• Molecular Weight: 881.07 g/mol
• Exact Mass: 880.47
• IUPAC Name: [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-(decoxyiminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
• SMILES: CCCCCCCCCCON=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4
• InChI: InChI=1S/C48H68N2O13/c1-11-12-13-14-15-16-17-18-23-61-49-25-33-38-43(56)36-35(42(33)55)37-45(31(7)41(36)54)63-48(9,46(37)57)60-24-22-34(59-10)28(4)44(62-32(8)51)30(6)40(53)29(5)39(52)26(2)20-19-21-27(3)47(58)50-38/h19-22,24-26,28-30,34,39-40,44,52-56H,11-18,23H2,1-10H3,(H,50,58)/b20-19+,24-22+,27-21-,49-25?/t26-,28-,29+,30-,34-,39-,40+,44+,48-/m0/s1
• InChIKey: SSPHEDDWUYPBGO-NMYISVPESA-N
• XLogP: 8.25
• TPSA: 222.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	881.07
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-(decoxyiminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-(decoxyiminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate (CID 137186162) is [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-(decoxyiminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-(decoxyiminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-(decoxyiminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate is CCCCCCCCCCON=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4.

What is the InChIKey of [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-(decoxyiminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The InChIKey is SSPHEDDWUYPBGO-NMYISVPESA-N. The full InChI is InChI=1S/C48H68N2O13/c1-11-12-13-14-15-16-17-18-23-61-49-25-33-38-43(56)36-35(42(33)55)37-45(31(7)41(36)54)63-48(9,46(37)57)60-24-22-34(59-10)28(4)44(62-32(8)51)30(6)40(53)29(5)39(52)26(2)20-19-21-27(3)47(58)50-38/h19-22,24-26,28-30,34,39-40,44,52-56H,11-18,23H2,1-10H3,(H,50,58)/b20-19+,24-22+,27-21-,49-25?/t26-,28-,29+,30-,34-,39-,40+,44+,48-/m0/s1.

What are the key properties of [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-(decoxyiminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

[(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-(decoxyiminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate has a molecular weight of 881.07 g/mol, XLogP of 8.25, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12S,13S,14S,15R,16R,17S,18S,19E,21Z)-26-(decoxyiminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate is sourced from PubChem (CID 137186162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).