[(7R,11S,12S,13R,14R,15R,16S,17R)-26-formyl-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-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

C38H45NO13 — CID 125124426

About [(7R,11S,12S,13R,14R,15R,16S,17R)-26-formyl-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-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

[(7R,11S,12S,13R,14R,15R,16S,17R)-26-formyl-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-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 125124426) has the molecular formula C38H45NO13 and a molecular weight of 723.77 g/mol. Its IUPAC name is [(7R,11S,12S,13R,14R,15R,16S,17R)-26-formyl-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-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: [(7R,11S,12S,13R,14R,15R,16S,17R)-26-formyl-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-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: 125124426
• Molecular Formula: C38H45NO13
• Molecular Weight: 723.77 g/mol
• Exact Mass: 723.29
• IUPAC Name: [(7R,11S,12S,13R,14R,15R,16S,17R)-26-formyl-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-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: C=C1C=CC=C(C)C(=O)Nc2c(C=O)c(O)c3c4c(c(C)c(O)c3c2O)O[C@@](C)(OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C4=O
• InChI: InChI=1S/C38H45NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-15,18-20,24,29-30,34,42-46H,1H2,2-9H3,(H,39,48)/t18-,19+,20+,24-,29-,30+,34-,38+/m0/s1
• InChIKey: AZLWEHLBBMJGBF-ZFLOYQELSA-N
• XLogP: 4.49
• TPSA: 218.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.77
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7R,11S,12S,13R,14R,15R,16S,17R)-26-formyl-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-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 [(7R,11S,12S,13R,14R,15R,16S,17R)-26-formyl-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-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 125124426) is [(7R,11S,12S,13R,14R,15R,16S,17R)-26-formyl-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-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 [(7R,11S,12S,13R,14R,15R,16S,17R)-26-formyl-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-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 [(7R,11S,12S,13R,14R,15R,16S,17R)-26-formyl-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-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 C=C1C=CC=C(C)C(=O)Nc2c(C=O)c(O)c3c4c(c(C)c(O)c3c2O)O[C@@](C)(OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C4=O.

What is the InChIKey of [(7R,11S,12S,13R,14R,15R,16S,17R)-26-formyl-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-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 AZLWEHLBBMJGBF-ZFLOYQELSA-N. The full InChI is InChI=1S/C38H45NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-15,18-20,24,29-30,34,42-46H,1H2,2-9H3,(H,39,48)/t18-,19+,20+,24-,29-,30+,34-,38+/m0/s1.

What are the key properties of [(7R,11S,12S,13R,14R,15R,16S,17R)-26-formyl-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-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?

[(7R,11S,12S,13R,14R,15R,16S,17R)-26-formyl-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-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 723.77 g/mol, XLogP of 4.49, 3 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,11S,12S,13R,14R,15R,16S,17R)-26-formyl-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-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 125124426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).