6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-1,4,7,10,14,17,20,23,27,30,35,38,42,51,55,58-hexadecazaheptacyclo[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-8,11,13,24,26,29,36,39,41,52,54,57-dodecone

C52H69N17O16 — CID 118907061

IUPAC6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-1,4,7,10,14,17,20,23,27,30,35,38,42,51,55,58-hexadecazaheptacyclo[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-8,11,13,24,26,29,36,39,41,52,54,57-dodecone
SMILESNCCCCC1CN2CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCCN(CCNC(=O)c3ccc(n(O)c3=O)C(=O)N1)CCN1CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCCN(CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCC1)CC2
InChIInChI=1S/C52H69N17O16/c53-12-2-1-3-32-31-65-26-19-60-47(76)39-10-6-35(51(80)68(39)84)43(72)56-15-22-63(23-16-57-44(73)36-7-11-40(48(77)61-32)69(85)52(36)81)28-27-62-20-13-54-41(70)33-4-8-37(66(82)49(33)78)45(74)58-17-24-64(29-30-65)25-18-59-46(75)38-9-5-34(50(79)67(38)83)42(71)55-14-21-62/h4-11,32,82-85H,1-3,12-31,53H2,(H,54,70)(H,55,71)(H,56,72)(H,57,73)(H,58,74)(H,59,75)(H,60,76)(H,61,77)
InChIKeyHGXKLEPERMKAKG-UHFFFAOYSA-N
MW1188.23 g/mol
LogP-6.03
Rot. Bonds4

About 6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-1,4,7,10,14,17,20,23,27,30,35,38,42,51,55,58-hexadecazaheptacyclo[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-8,11,13,24,26,29,36,39,41,52,54,57-dodecone

6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-1,4,7,10,14,17,20,23,27,30,35,38,42,51,55,58-hexadecazaheptacyclo[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-8,11,13,24,26,29,36,39,41,52,54,57-dodecone (PubChem CID 118907061) has the molecular formula C52H69N17O16 and a molecular weight of 1188.23 g/mol. Its IUPAC name is 6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-1,4,7,10,14,17,20,23,27,30,35,38,42,51,55,58-hexadecazaheptacyclo[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-8,11,13,24,26,29,36,39,41,52,54,57-dodecone.

Molecular Properties

Compound Name6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-1,4,7,10,14,17,20,23,27,30,35,38,42,51,55,58-hexadecazaheptacyclo[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-8,11,13,24,26,29,36,39,41,52,54,57-dodecone
PubChem CID118907061
Molecular FormulaC52H69N17O16
Molecular Weight1188.23 g/mol
Exact Mass1187.51
IUPAC Name6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-1,4,7,10,14,17,20,23,27,30,35,38,42,51,55,58-hexadecazaheptacyclo[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-8,11,13,24,26,29,36,39,41,52,54,57-dodecone
SMILESNCCCCC1CN2CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCCN(CCNC(=O)c3ccc(n(O)c3=O)C(=O)N1)CCN1CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCCN(CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCC1)CC2
InChIInChI=1S/C52H69N17O16/c53-12-2-1-3-32-31-65-26-19-60-47(76)39-10-6-35(51(80)68(39)84)43(72)56-15-22-63(23-16-57-44(73)36-7-11-40(48(77)61-32)69(85)52(36)81)28-27-62-20-13-54-41(70)33-4-8-37(66(82)49(33)78)45(74)58-17-24-64(29-30-65)25-18-59-46(75)38-9-5-34(50(79)67(38)83)42(71)55-14-21-62/h4-11,32,82-85H,1-3,12-31,53H2,(H,54,70)(H,55,71)(H,56,72)(H,57,73)(H,58,74)(H,59,75)(H,60,76)(H,61,77)
InChIKeyHGXKLEPERMKAKG-UHFFFAOYSA-N
XLogP-6.03
TPSA440.70 Ų
H-Bond Donors13
H-Bond Acceptors25
Rotatable Bonds4
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001188.23
LogP ≤ 5-6.03
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-1,4,7,10,14,17,20,23,27,30,35,38,42,51,55,58-hexadecazaheptacyclo[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-8,11,13,24,26,29,36,39,41,52,54,57-dodecone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-1,4,7,10,14,17,20,23,27,30,35,38,42,51,55,58-hexadecazaheptacyclo[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-8,11,13,24,26,29,36,39,41,52,54,57-dodecone?
The IUPAC name of 6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-1,4,7,10,14,17,20,23,27,30,35,38,42,51,55,58-hexadecazaheptacyclo[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-8,11,13,24,26,29,36,39,41,52,54,57-dodecone (CID 118907061) is 6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-1,4,7,10,14,17,20,23,27,30,35,38,42,51,55,58-hexadecazaheptacyclo[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-8,11,13,24,26,29,36,39,41,52,54,57-dodecone.
What is the SMILES notation for 6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-1,4,7,10,14,17,20,23,27,30,35,38,42,51,55,58-hexadecazaheptacyclo[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-8,11,13,24,26,29,36,39,41,52,54,57-dodecone?
The canonical SMILES for 6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-1,4,7,10,14,17,20,23,27,30,35,38,42,51,55,58-hexadecazaheptacyclo[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-8,11,13,24,26,29,36,39,41,52,54,57-dodecone is NCCCCC1CN2CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCCN(CCNC(=O)c3ccc(n(O)c3=O)C(=O)N1)CCN1CCNC(=O)c3ccc(n(O)c3=O)C(=O)NCCN(CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCC1)CC2.
What is the InChIKey of 6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-1,4,7,10,14,17,20,23,27,30,35,38,42,51,55,58-hexadecazaheptacyclo[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-8,11,13,24,26,29,36,39,41,52,54,57-dodecone?
The InChIKey is HGXKLEPERMKAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H69N17O16/c53-12-2-1-3-32-31-65-26-19-60-47(76)39-10-6-35(51(80)68(39)84)43(72)56-15-22-63(23-16-57-44(73)36-7-11-40(48(77)61-32)69(85)52(36)81)28-27-62-20-13-54-41(70)33-4-8-37(66(82)49(33)78)45(74)58-17-24-64(29-30-65)25-18-59-46(75)38-9-5-34(50(79)67(38)83)42(71)55-14-21-62/h4-11,32,82-85H,1-3,12-31,53H2,(H,54,70)(H,55,71)(H,56,72)(H,57,73)(H,58,74)(H,59,75)(H,60,76)(H,61,77).
What are the key properties of 6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-1,4,7,10,14,17,20,23,27,30,35,38,42,51,55,58-hexadecazaheptacyclo[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-8,11,13,24,26,29,36,39,41,52,54,57-dodecone?
6-(4-aminobutyl)-10,27,38,55-tetrahydroxy-1,4,7,10,14,17,20,23,27,30,35,38,42,51,55,58-hexadecazaheptacyclo[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-8,11,13,24,26,29,36,39,41,52,54,57-dodecone has a molecular weight of 1188.23 g/mol, XLogP of -6.03, 4 rotatable bonds, 13 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-1,4,7,10,14,17,20,23,27,30,35,38,42,51,55,58-hexadecazaheptacyclo[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-8,11,13,24,26,29,36,39,41,52,54,57-dodecone is sourced from PubChem (CID 118907061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).