(9Z,21Z,33Z)-3,15,27-triamino-7,19,31-trihydroxy-10,22,34-trimethyl-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone

C33H54N6O12 — CID 102576136

IUPAC(9Z,21Z,33Z)-3,15,27-triamino-7,19,31-trihydroxy-10,22,34-trimethyl-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone
SMILESC/C1=C/C(=O)N(O)CCCC(N)C(=O)OCC/C(C)=C\C(=O)N(O)CCCC(N)C(=O)OCC/C(C)=C\C(=O)N(O)CCCC(N)C(=O)OCC1
InChIInChI=1S/C33H54N6O12/c1-22-10-16-49-31(43)25(34)8-5-14-38(47)29(41)20-24(3)12-18-51-33(45)27(36)9-6-15-39(48)30(42)21-23(2)11-17-50-32(44)26(35)7-4-13-37(46)28(40)19-22/h19-21,25-27,46-48H,4-18,34-36H2,1-3H3/b22-19-,23-21-,24-20-
InChIKeyCGMACWYGXJQZQW-NGAQKLERSA-N
MW726.82 g/mol
LogP0.61
Rot. Bonds

About (9Z,21Z,33Z)-3,15,27-triamino-7,19,31-trihydroxy-10,22,34-trimethyl-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone

(9Z,21Z,33Z)-3,15,27-triamino-7,19,31-trihydroxy-10,22,34-trimethyl-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone (PubChem CID 102576136) has the molecular formula C33H54N6O12 and a molecular weight of 726.82 g/mol. Its IUPAC name is (9Z,21Z,33Z)-3,15,27-triamino-7,19,31-trihydroxy-10,22,34-trimethyl-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone.

Molecular Properties

Compound Name(9Z,21Z,33Z)-3,15,27-triamino-7,19,31-trihydroxy-10,22,34-trimethyl-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone
PubChem CID102576136
Molecular FormulaC33H54N6O12
Molecular Weight726.82 g/mol
Exact Mass726.38
IUPAC Name(9Z,21Z,33Z)-3,15,27-triamino-7,19,31-trihydroxy-10,22,34-trimethyl-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone
SMILESC/C1=C/C(=O)N(O)CCCC(N)C(=O)OCC/C(C)=C\C(=O)N(O)CCCC(N)C(=O)OCC/C(C)=C\C(=O)N(O)CCCC(N)C(=O)OCC1
InChIInChI=1S/C33H54N6O12/c1-22-10-16-49-31(43)25(34)8-5-14-38(47)29(41)20-24(3)12-18-51-33(45)27(36)9-6-15-39(48)30(42)21-23(2)11-17-50-32(44)26(35)7-4-13-37(46)28(40)19-22/h19-21,25-27,46-48H,4-18,34-36H2,1-3H3/b22-19-,23-21-,24-20-
InChIKeyCGMACWYGXJQZQW-NGAQKLERSA-N
XLogP0.61
TPSA278.58 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.82
LogP ≤ 50.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

Analyze (9Z,21Z,33Z)-3,15,27-triamino-7,19,31-trihydroxy-10,22,34-trimethyl-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone with MolForge

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Related Compounds

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Desferricoprogen
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CID 101500526
N-[(9E,21E,33E)-15,27-diacetamido-7,19,31-trihydroxy-10,22,34-trimethyl-2,8,14,20,26,32-hexaoxo-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-trien-3-yl]acetamide
CID 23843932
Fusigen
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[(E)-5-[hydroxy-[3-[5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] 5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]-2-(propanoylamino)pentanoate
CID 145976848
Talarazine E
CID 137637580
Talarazine C
CID 137638524
Talarazine D
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Iron-free triacetyl fusigen
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Desferritriacetylfusigen
CID 6333736

Frequently Asked Questions

What is the IUPAC name of (9Z,21Z,33Z)-3,15,27-triamino-7,19,31-trihydroxy-10,22,34-trimethyl-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone?
The IUPAC name of (9Z,21Z,33Z)-3,15,27-triamino-7,19,31-trihydroxy-10,22,34-trimethyl-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone (CID 102576136) is (9Z,21Z,33Z)-3,15,27-triamino-7,19,31-trihydroxy-10,22,34-trimethyl-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone.
What is the SMILES notation for (9Z,21Z,33Z)-3,15,27-triamino-7,19,31-trihydroxy-10,22,34-trimethyl-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone?
The canonical SMILES for (9Z,21Z,33Z)-3,15,27-triamino-7,19,31-trihydroxy-10,22,34-trimethyl-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone is C/C1=C/C(=O)N(O)CCCC(N)C(=O)OCC/C(C)=C\C(=O)N(O)CCCC(N)C(=O)OCC/C(C)=C\C(=O)N(O)CCCC(N)C(=O)OCC1.
What is the InChIKey of (9Z,21Z,33Z)-3,15,27-triamino-7,19,31-trihydroxy-10,22,34-trimethyl-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone?
The InChIKey is CGMACWYGXJQZQW-NGAQKLERSA-N. The full InChI is InChI=1S/C33H54N6O12/c1-22-10-16-49-31(43)25(34)8-5-14-38(47)29(41)20-24(3)12-18-51-33(45)27(36)9-6-15-39(48)30(42)21-23(2)11-17-50-32(44)26(35)7-4-13-37(46)28(40)19-22/h19-21,25-27,46-48H,4-18,34-36H2,1-3H3/b22-19-,23-21-,24-20-.
What are the key properties of (9Z,21Z,33Z)-3,15,27-triamino-7,19,31-trihydroxy-10,22,34-trimethyl-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone?
(9Z,21Z,33Z)-3,15,27-triamino-7,19,31-trihydroxy-10,22,34-trimethyl-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone has a molecular weight of 726.82 g/mol, XLogP of 0.61, 0 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,21Z,33Z)-3,15,27-triamino-7,19,31-trihydroxy-10,22,34-trimethyl-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone is sourced from PubChem (CID 102576136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).