6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaene-8,11,18,19,26,29,36,39,54,57-decone

C52H69N13O18 — CID 88913837

IUPAC6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaene-8,11,18,19,26,29,36,39,54,57-decone
SMILESNCCCCC1CN2CCNC(=O)c3ccc(c(=O)n3O)OCCCN(CCCOc3ccc(n(O)c3=O)C(=O)N1)C(=O)C(=O)N1CCCOc3ccc(n(O)c3=O)C(=O)NCCN(CCNC(=O)c3ccc(c(=O)n3O)OCCC1)CC2
InChIInChI=1S/C52H69N13O18/c53-16-2-1-7-34-33-59-26-19-56-45(68)37-10-14-41(49(72)64(37)78)82-31-5-22-61(23-6-32-83-42-15-11-38(46(69)57-34)65(79)50(42)73)52(75)51(74)60-20-3-29-80-39-12-8-35(62(76)47(39)70)43(66)54-17-24-58(27-28-59)25-18-55-44(67)36-9-13-40(48(71)63(36)77)81-30-4-21-60/h8-15,34,76-79H,1-7,16-33,53H2,(H,54,66)(H,55,67)(H,56,68)(H,57,69)
InChIKeyZXKZTCDNCUZTKA-UHFFFAOYSA-N
MW1164.20 g/mol
LogP-2.82
Rot. Bonds4

About 6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaene-8,11,18,19,26,29,36,39,54,57-decone

6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaene-8,11,18,19,26,29,36,39,54,57-decone (PubChem CID 88913837) has the molecular formula C52H69N13O18 and a molecular weight of 1164.20 g/mol. Its IUPAC name is 6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaene-8,11,18,19,26,29,36,39,54,57-decone.

Molecular Properties

Compound Name6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaene-8,11,18,19,26,29,36,39,54,57-decone
PubChem CID88913837
Molecular FormulaC52H69N13O18
Molecular Weight1164.20 g/mol
Exact Mass1163.49
IUPAC Name6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaene-8,11,18,19,26,29,36,39,54,57-decone
SMILESNCCCCC1CN2CCNC(=O)c3ccc(c(=O)n3O)OCCCN(CCCOc3ccc(n(O)c3=O)C(=O)N1)C(=O)C(=O)N1CCCOc3ccc(n(O)c3=O)C(=O)NCCN(CCNC(=O)c3ccc(c(=O)n3O)OCCC1)CC2
InChIInChI=1S/C52H69N13O18/c53-16-2-1-7-34-33-59-26-19-56-45(68)37-10-14-41(49(72)64(37)78)82-31-5-22-61(23-6-32-83-42-15-11-38(46(69)57-34)65(79)50(42)73)52(75)51(74)60-20-3-29-80-39-12-8-35(62(76)47(39)70)43(66)54-17-24-58(27-28-59)25-18-55-44(67)36-9-13-40(48(71)63(36)77)81-30-4-21-60/h8-15,34,76-79H,1-7,16-33,53H2,(H,54,66)(H,55,67)(H,56,68)(H,57,69)
InChIKeyZXKZTCDNCUZTKA-UHFFFAOYSA-N
XLogP-2.82
TPSA395.36 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds4
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001164.20
LogP ≤ 5-2.82
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze 6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaene-8,11,18,19,26,29,36,39,54,57-decone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaene-8,11,18,19,26,29,36,39,54,57-decone?
The IUPAC name of 6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaene-8,11,18,19,26,29,36,39,54,57-decone (CID 88913837) is 6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaene-8,11,18,19,26,29,36,39,54,57-decone.
What is the SMILES notation for 6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaene-8,11,18,19,26,29,36,39,54,57-decone?
The canonical SMILES for 6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaene-8,11,18,19,26,29,36,39,54,57-decone is NCCCCC1CN2CCNC(=O)c3ccc(c(=O)n3O)OCCCN(CCCOc3ccc(n(O)c3=O)C(=O)N1)C(=O)C(=O)N1CCCOc3ccc(n(O)c3=O)C(=O)NCCN(CCNC(=O)c3ccc(c(=O)n3O)OCCC1)CC2.
What is the InChIKey of 6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaene-8,11,18,19,26,29,36,39,54,57-decone?
The InChIKey is ZXKZTCDNCUZTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H69N13O18/c53-16-2-1-7-34-33-59-26-19-56-45(68)37-10-14-41(49(72)64(37)78)82-31-5-22-61(23-6-32-83-42-15-11-38(46(69)57-34)65(79)50(42)73)52(75)51(74)60-20-3-29-80-39-12-8-35(62(76)47(39)70)43(66)54-17-24-58(27-28-59)25-18-55-44(67)36-9-13-40(48(71)63(36)77)81-30-4-21-60/h8-15,34,76-79H,1-7,16-33,53H2,(H,54,66)(H,55,67)(H,56,68)(H,57,69).
What are the key properties of 6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaene-8,11,18,19,26,29,36,39,54,57-decone?
6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaene-8,11,18,19,26,29,36,39,54,57-decone has a molecular weight of 1164.20 g/mol, XLogP of -2.82, 4 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaene-8,11,18,19,26,29,36,39,54,57-decone is sourced from PubChem (CID 88913837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).