[(7S,11S,12S,13R,14R,15R,16R,17R,18R)-26-(dimethoxymethyl)-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(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate

C40H53NO14 — CID 125124476

About [(7S,11S,12S,13R,14R,15R,16R,17R,18R)-26-(dimethoxymethyl)-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(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate

[(7S,11S,12S,13R,14R,15R,16R,17R,18R)-26-(dimethoxymethyl)-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(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate (PubChem CID 125124476) has the molecular formula C40H53NO14 and a molecular weight of 771.86 g/mol. Its IUPAC name is [(7S,11S,12S,13R,14R,15R,16R,17R,18R)-26-(dimethoxymethyl)-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(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,11S,12S,13R,14R,15R,16R,17R,18R)-26-(dimethoxymethyl)-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(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate
• PubChem CID: 125124476
• Molecular Formula: C40H53NO14
• Molecular Weight: 771.86 g/mol
• Exact Mass: 771.35
• IUPAC Name: [(7S,11S,12S,13R,14R,15R,16R,17R,18R)-26-(dimethoxymethyl)-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(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate
• SMILES: COC(OC)c1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=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](O)[C@H](C)C=CC=C(C)C(=O)N2)O4
• InChI: InChI=1S/C40H53NO14/c1-17-13-12-14-18(2)38(49)41-29-28(39(51-10)52-11)33(46)25-26(34(29)47)32(45)22(6)36-27(25)37(48)40(8,55-36)53-16-15-24(50-9)19(3)35(54-23(7)42)21(5)31(44)20(4)30(17)43/h12-17,19-21,24,30-31,35,39,43-47H,1-11H3,(H,41,49)/t17-,19+,20-,21-,24+,30-,31-,35+,40+/m1/s1
• InChIKey: BOWLQQJFDGRYHV-DJDHGDDESA-N
• XLogP: 5.05
• TPSA: 219.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	771.86
LogP ≤ 5	5.05
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': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,11S,12S,13R,14R,15R,16R,17R,18R)-26-(dimethoxymethyl)-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(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate?

The IUPAC name of [(7S,11S,12S,13R,14R,15R,16R,17R,18R)-26-(dimethoxymethyl)-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(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate (CID 125124476) is [(7S,11S,12S,13R,14R,15R,16R,17R,18R)-26-(dimethoxymethyl)-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(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate.

What is the SMILES notation for [(7S,11S,12S,13R,14R,15R,16R,17R,18R)-26-(dimethoxymethyl)-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(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate?

The canonical SMILES for [(7S,11S,12S,13R,14R,15R,16R,17R,18R)-26-(dimethoxymethyl)-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(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate is COC(OC)c1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=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](O)[C@H](C)C=CC=C(C)C(=O)N2)O4.

What is the InChIKey of [(7S,11S,12S,13R,14R,15R,16R,17R,18R)-26-(dimethoxymethyl)-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(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate?

The InChIKey is BOWLQQJFDGRYHV-DJDHGDDESA-N. The full InChI is InChI=1S/C40H53NO14/c1-17-13-12-14-18(2)38(49)41-29-28(39(51-10)52-11)33(46)25-26(34(29)47)32(45)22(6)36-27(25)37(48)40(8,55-36)53-16-15-24(50-9)19(3)35(54-23(7)42)21(5)31(44)20(4)30(17)43/h12-17,19-21,24,30-31,35,39,43-47H,1-11H3,(H,41,49)/t17-,19+,20-,21-,24+,30-,31-,35+,40+/m1/s1.

What are the key properties of [(7S,11S,12S,13R,14R,15R,16R,17R,18R)-26-(dimethoxymethyl)-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(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate?

[(7S,11S,12S,13R,14R,15R,16R,17R,18R)-26-(dimethoxymethyl)-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(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate has a molecular weight of 771.86 g/mol, XLogP of 5.05, 5 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,11S,12S,13R,14R,15R,16R,17R,18R)-26-(dimethoxymethyl)-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(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate is sourced from PubChem (CID 125124476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).