[(9E,19E)-2,15,17,21-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,25-hexaen-13-yl] acetate

C37H47NO13 — CID 6444076

IUPAC[(9E,19E)-2,15,17,21-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,25-hexaen-13-yl] acetate
SMILESCOC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)C(O)/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O
InChIInChI=1S/C37H47NO13/c1-15-10-11-23(40)16(2)36(47)38-22-14-24(41)26-27(32(22)45)31(44)20(6)34-28(26)35(46)37(8,51-34)49-13-12-25(48-9)17(3)33(50-21(7)39)19(5)30(43)18(4)29(15)42/h10-19,23,25,29-30,33,40,42-44H,1-9H3,(H,38,47)/b11-10+,13-12+
InChIKeyNPAOKHUSTYPBJH-AQASXUMVSA-N
MW713.78 g/mol
LogP2.68
Rot. Bonds2

About [(9E,19E)-2,15,17,21-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,25-hexaen-13-yl] acetate

[(9E,19E)-2,15,17,21-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,25-hexaen-13-yl] acetate (PubChem CID 6444076) has the molecular formula C37H47NO13 and a molecular weight of 713.78 g/mol. Its IUPAC name is [(9E,19E)-2,15,17,21-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,25-hexaen-13-yl] acetate.

Molecular Properties

Compound Name[(9E,19E)-2,15,17,21-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,25-hexaen-13-yl] acetate
PubChem CID6444076
Molecular FormulaC37H47NO13
Molecular Weight713.78 g/mol
Exact Mass713.30
IUPAC Name[(9E,19E)-2,15,17,21-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,25-hexaen-13-yl] acetate
SMILESCOC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)C(O)/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O
InChIInChI=1S/C37H47NO13/c1-15-10-11-23(40)16(2)36(47)38-22-14-24(41)26-27(32(22)45)31(44)20(6)34-28(26)35(46)37(8,51-34)49-13-12-25(48-9)17(3)33(50-21(7)39)19(5)30(43)18(4)29(15)42/h10-19,23,25,29-30,33,40,42-44H,1-9H3,(H,38,47)/b11-10+,13-12+
InChIKeyNPAOKHUSTYPBJH-AQASXUMVSA-N
XLogP2.68
TPSA215.22 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.78
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(9E,19E)-2,15,17,21-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,25-hexaen-13-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9E,19E)-2,15,17,21-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,25-hexaen-13-yl] acetate?
The IUPAC name of [(9E,19E)-2,15,17,21-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,25-hexaen-13-yl] acetate (CID 6444076) is [(9E,19E)-2,15,17,21-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,25-hexaen-13-yl] acetate.
What is the SMILES notation for [(9E,19E)-2,15,17,21-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,25-hexaen-13-yl] acetate?
The canonical SMILES for [(9E,19E)-2,15,17,21-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,25-hexaen-13-yl] acetate is COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)C(O)/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O.
What is the InChIKey of [(9E,19E)-2,15,17,21-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,25-hexaen-13-yl] acetate?
The InChIKey is NPAOKHUSTYPBJH-AQASXUMVSA-N. The full InChI is InChI=1S/C37H47NO13/c1-15-10-11-23(40)16(2)36(47)38-22-14-24(41)26-27(32(22)45)31(44)20(6)34-28(26)35(46)37(8,51-34)49-13-12-25(48-9)17(3)33(50-21(7)39)19(5)30(43)18(4)29(15)42/h10-19,23,25,29-30,33,40,42-44H,1-9H3,(H,38,47)/b11-10+,13-12+.
What are the key properties of [(9E,19E)-2,15,17,21-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,25-hexaen-13-yl] acetate?
[(9E,19E)-2,15,17,21-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,25-hexaen-13-yl] acetate has a molecular weight of 713.78 g/mol, XLogP of 2.68, 2 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(9E,19E)-2,15,17,21-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,25-hexaen-13-yl] acetate is sourced from PubChem (CID 6444076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).