[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[(E)-hexoxyiminomethyl]-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

C44H60N2O13 — CID 135762757

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[(E)-hexoxyiminomethyl]-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,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[(E)-hexoxyiminomethyl]-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 135762757) has the molecular formula C44H60N2O13 and a molecular weight of 824.96 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[(E)-hexoxyiminomethyl]-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,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[(E)-hexoxyiminomethyl]-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: 135762757
• Molecular Formula: C44H60N2O13
• Molecular Weight: 824.96 g/mol
• Exact Mass: 824.41
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[(E)-hexoxyiminomethyl]-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: CCCCCCO/N=C/c1c2c(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/C44H60N2O13/c1-11-12-13-14-19-57-45-21-29-34-39(52)32-31(38(29)51)33-41(27(7)37(32)50)59-44(9,42(33)53)56-20-18-30(55-10)24(4)40(58-28(8)47)26(6)36(49)25(5)35(48)22(2)16-15-17-23(3)43(54)46-34/h15-18,20-22,24-26,30,35-36,40,48-52H,11-14,19H2,1-10H3,(H,46,54)/b16-15+,20-18+,23-17-,45-21+/t22-,24-,25-,26-,30+,35+,36-,40-,44+/m1/s1
• InChIKey: LDPVXBOFUGORLE-LVDPXFMNSA-N
• XLogP: 6.68
• TPSA: 222.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	824.96
LogP ≤ 5	6.68
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,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[(E)-hexoxyiminomethyl]-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,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[(E)-hexoxyiminomethyl]-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 135762757) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[(E)-hexoxyiminomethyl]-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,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[(E)-hexoxyiminomethyl]-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,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[(E)-hexoxyiminomethyl]-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 CCCCCCO/N=C/c1c2c(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,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[(E)-hexoxyiminomethyl]-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 LDPVXBOFUGORLE-LVDPXFMNSA-N. The full InChI is InChI=1S/C44H60N2O13/c1-11-12-13-14-19-57-45-21-29-34-39(52)32-31(38(29)51)33-41(27(7)37(32)50)59-44(9,42(33)53)56-20-18-30(55-10)24(4)40(58-28(8)47)26(6)36(49)25(5)35(48)22(2)16-15-17-23(3)43(54)46-34/h15-18,20-22,24-26,30,35-36,40,48-52H,11-14,19H2,1-10H3,(H,46,54)/b16-15+,20-18+,23-17-,45-21+/t22-,24-,25-,26-,30+,35+,36-,40-,44+/m1/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[(E)-hexoxyiminomethyl]-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,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[(E)-hexoxyiminomethyl]-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 824.96 g/mol, XLogP of 6.68, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-26-[(E)-hexoxyiminomethyl]-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 135762757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).