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[(9Z,19E,21Z)-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-8,30,34-trioxa-24-aza-28-azoniapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(33),2,4,9,19,21,25,27,31-nonaen-13-yl] acetate

HCID 5477137
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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

CAS
55686-31-2
Standard SMILES
COC1/C=C\OC2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)OC[N+](C)=C5)NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
InChIKey
VDZRQGRRHUWWDM-VOOBAENRSA-O
Molecular formula
C40H51N2O12+
Average molar mass
751.8 g/mol
Monoisotopic mass
751.34420007

Names & identifiers

Preferred name
[(9Z,19E,21Z)-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-8,30,34-trioxa-24-aza-28-azoniapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(33),2,4,9,19,21,25,27,31-nonaen-13-yl] acetate
IUPAC
[(9Z,19E,21Z)-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-8,30,34-trioxa-24-aza-28-azoniapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(33),2,4,9,19,21,25,27,31-nonaen-13-yl] acetate

Names & synonyms

SCHEMBL30683179LM097NSC-295109

Database identifiers

CAS
55686-31-2
PubChem CID
5477137

Properties

Computed structural properties

XLogP
4.4
Topological polar surface area
193 Ų
Hydrogen bond donors
5
Hydrogen bond acceptors
12
Rotatable bonds
3
Heavy atoms
54
Formal charge
1
Complexity
1,530

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Compound notes

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