iron;[(4Z,11S,16Z,23S,28Z,35S)-11,23,35-triacetamido-7,19,31-trihydroxy-4,16,28-trimethyl-12,24,36-trioxo-18,30-dioxoniumylidene-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-4,16,28-trien-6-ylidene]oxidanium

C39H63FeN6O15+3 — CID 53477564

IUPACiron;[(4Z,11S,16Z,23S,28Z,35S)-11,23,35-triacetamido-7,19,31-trihydroxy-4,16,28-trimethyl-12,24,36-trioxo-18,30-dioxoniumylidene-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-4,16,28-trien-6-ylidene]oxidanium
SMILES[Fe].[H]/[O+]=C1/C=C(\C)CCOC(=O)[C@@H](NC(C)=O)CCCN(O)C(=[O+]/[H])/C=C(\C)CCOC(=O)[C@@H](NC(C)=O)CCCN(O)/C(=[O+]/[H])C=C(C)CCOC(=O)C(NC(C)=O)CCCN1O
InChIInChI=1S/C39H60N6O15.Fe/c1-25-13-19-58-37(52)31(40-28(4)46)11-8-17-44(56)35(50)23-27(3)15-21-60-39(54)33(42-30(6)48)12-9-18-45(57)36(51)24-26(2)14-20-59-38(53)32(41-29(5)47)10-7-16-43(55)34(49)22-25;/h22-24,31-33,55-57H,7-21H2,1-6H3,(H,40,46)(H,41,47)(H,42,48);/p+3/b25-22+,26-24+,27-23?;/t31-,32-,33?;/m0./s1
InChIKeyPJECCKYLTMQOCP-CGNNSOQMSA-Q
MW911.80 g/mol
LogP1.07
Rot. Bonds3

About iron;[(4Z,11S,16Z,23S,28Z,35S)-11,23,35-triacetamido-7,19,31-trihydroxy-4,16,28-trimethyl-12,24,36-trioxo-18,30-dioxoniumylidene-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-4,16,28-trien-6-ylidene]oxidanium

iron;[(4Z,11S,16Z,23S,28Z,35S)-11,23,35-triacetamido-7,19,31-trihydroxy-4,16,28-trimethyl-12,24,36-trioxo-18,30-dioxoniumylidene-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-4,16,28-trien-6-ylidene]oxidanium (PubChem CID 53477564) has the molecular formula C39H63FeN6O15+3 and a molecular weight of 911.80 g/mol. Its IUPAC name is iron;[(4Z,11S,16Z,23S,28Z,35S)-11,23,35-triacetamido-7,19,31-trihydroxy-4,16,28-trimethyl-12,24,36-trioxo-18,30-dioxoniumylidene-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-4,16,28-trien-6-ylidene]oxidanium.

Molecular Properties

Compound Nameiron;[(4Z,11S,16Z,23S,28Z,35S)-11,23,35-triacetamido-7,19,31-trihydroxy-4,16,28-trimethyl-12,24,36-trioxo-18,30-dioxoniumylidene-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-4,16,28-trien-6-ylidene]oxidanium
PubChem CID53477564
Molecular FormulaC39H63FeN6O15+3
Molecular Weight911.80 g/mol
Exact Mass911.37
IUPAC Nameiron;[(4Z,11S,16Z,23S,28Z,35S)-11,23,35-triacetamido-7,19,31-trihydroxy-4,16,28-trimethyl-12,24,36-trioxo-18,30-dioxoniumylidene-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-4,16,28-trien-6-ylidene]oxidanium
SMILES[Fe].[H]/[O+]=C1/C=C(\C)CCOC(=O)[C@@H](NC(C)=O)CCCN(O)C(=[O+]/[H])/C=C(\C)CCOC(=O)[C@@H](NC(C)=O)CCCN(O)/C(=[O+]/[H])C=C(C)CCOC(=O)C(NC(C)=O)CCCN1O
InChIInChI=1S/C39H60N6O15.Fe/c1-25-13-19-58-37(52)31(40-28(4)46)11-8-17-44(56)35(50)23-27(3)15-21-60-39(54)33(42-30(6)48)12-9-18-45(57)36(51)24-26(2)14-20-59-38(53)32(41-29(5)47)10-7-16-43(55)34(49)22-25;/h22-24,31-33,55-57H,7-21H2,1-6H3,(H,40,46)(H,41,47)(H,42,48);/p+3/b25-22+,26-24+,27-23?;/t31-,32-,33?;/m0./s1
InChIKeyPJECCKYLTMQOCP-CGNNSOQMSA-Q
XLogP1.07
TPSA300.81 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.80
LogP ≤ 51.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze iron;[(4Z,11S,16Z,23S,28Z,35S)-11,23,35-triacetamido-7,19,31-trihydroxy-4,16,28-trimethyl-12,24,36-trioxo-18,30-dioxoniumylidene-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-4,16,28-trien-6-ylidene]oxidanium with MolForge

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Related Compounds

Coprogen
CID 76957149
Desferricoprogen
CID 23636677
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
CID 6441418
[(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
CID 137653929
Iron-free triacetyl fusigen
CID 431634
N,N',N''-Triacetylfusarinine C
CID 6436274
Desferritriacetylfusigen
CID 6333736
Fusarinin C
CID 102576136

Frequently Asked Questions

What is the IUPAC name of iron;[(4Z,11S,16Z,23S,28Z,35S)-11,23,35-triacetamido-7,19,31-trihydroxy-4,16,28-trimethyl-12,24,36-trioxo-18,30-dioxoniumylidene-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-4,16,28-trien-6-ylidene]oxidanium?
The IUPAC name of iron;[(4Z,11S,16Z,23S,28Z,35S)-11,23,35-triacetamido-7,19,31-trihydroxy-4,16,28-trimethyl-12,24,36-trioxo-18,30-dioxoniumylidene-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-4,16,28-trien-6-ylidene]oxidanium (CID 53477564) is iron;[(4Z,11S,16Z,23S,28Z,35S)-11,23,35-triacetamido-7,19,31-trihydroxy-4,16,28-trimethyl-12,24,36-trioxo-18,30-dioxoniumylidene-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-4,16,28-trien-6-ylidene]oxidanium.
What is the SMILES notation for iron;[(4Z,11S,16Z,23S,28Z,35S)-11,23,35-triacetamido-7,19,31-trihydroxy-4,16,28-trimethyl-12,24,36-trioxo-18,30-dioxoniumylidene-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-4,16,28-trien-6-ylidene]oxidanium?
The canonical SMILES for iron;[(4Z,11S,16Z,23S,28Z,35S)-11,23,35-triacetamido-7,19,31-trihydroxy-4,16,28-trimethyl-12,24,36-trioxo-18,30-dioxoniumylidene-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-4,16,28-trien-6-ylidene]oxidanium is [Fe].[H]/[O+]=C1/C=C(\C)CCOC(=O)[C@@H](NC(C)=O)CCCN(O)C(=[O+]/[H])/C=C(\C)CCOC(=O)[C@@H](NC(C)=O)CCCN(O)/C(=[O+]/[H])C=C(C)CCOC(=O)C(NC(C)=O)CCCN1O.
What is the InChIKey of iron;[(4Z,11S,16Z,23S,28Z,35S)-11,23,35-triacetamido-7,19,31-trihydroxy-4,16,28-trimethyl-12,24,36-trioxo-18,30-dioxoniumylidene-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-4,16,28-trien-6-ylidene]oxidanium?
The InChIKey is PJECCKYLTMQOCP-CGNNSOQMSA-Q. The full InChI is InChI=1S/C39H60N6O15.Fe/c1-25-13-19-58-37(52)31(40-28(4)46)11-8-17-44(56)35(50)23-27(3)15-21-60-39(54)33(42-30(6)48)12-9-18-45(57)36(51)24-26(2)14-20-59-38(53)32(41-29(5)47)10-7-16-43(55)34(49)22-25;/h22-24,31-33,55-57H,7-21H2,1-6H3,(H,40,46)(H,41,47)(H,42,48);/p+3/b25-22+,26-24+,27-23?;/t31-,32-,33?;/m0./s1.
What are the key properties of iron;[(4Z,11S,16Z,23S,28Z,35S)-11,23,35-triacetamido-7,19,31-trihydroxy-4,16,28-trimethyl-12,24,36-trioxo-18,30-dioxoniumylidene-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-4,16,28-trien-6-ylidene]oxidanium?
iron;[(4Z,11S,16Z,23S,28Z,35S)-11,23,35-triacetamido-7,19,31-trihydroxy-4,16,28-trimethyl-12,24,36-trioxo-18,30-dioxoniumylidene-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-4,16,28-trien-6-ylidene]oxidanium has a molecular weight of 911.80 g/mol, XLogP of 1.07, 3 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for iron;[(4Z,11S,16Z,23S,28Z,35S)-11,23,35-triacetamido-7,19,31-trihydroxy-4,16,28-trimethyl-12,24,36-trioxo-18,30-dioxoniumylidene-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-4,16,28-trien-6-ylidene]oxidanium is sourced from PubChem (CID 53477564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).