6-(4-aminobutyl)-10,31,42,63-tetrahydroxy-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaene-8,11,15,26,30,33,40,43,47,58,62,65-dodecone

C56H77N17O20 — CID 88913834

IUPAC6-(4-aminobutyl)-10,31,42,63-tetrahydroxy-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaene-8,11,15,26,30,33,40,43,47,58,62,65-dodecone
SMILESNCCCCC1CN2CCNC(=O)c3ccc(c(=O)n3O)OCC(=O)NCCN(CCNC(=O)COc3ccc(n(O)c3=O)C(=O)N1)CCN1CCNC(=O)COc3ccc(n(O)c3=O)C(=O)NCCN(CCNC(=O)c3ccc(c(=O)n3O)OCC(=O)NCC1)CC2
InChIInChI=1S/C56H77N17O20/c57-12-2-1-3-36-31-69-26-19-64-51(80)39-6-10-43(55(84)72(39)88)92-34-47(76)60-15-22-67(23-16-61-48(77)35-93-44-11-7-40(52(81)65-36)73(89)56(44)85)28-27-66-20-13-58-45(74)32-90-41-8-4-37(70(86)53(41)82)49(78)62-17-24-68(29-30-69)25-18-63-50(79)38-5-9-42(54(83)71(38)87)91-33-46(75)59-14-21-66/h4-11,36,86-89H,1-3,12-35,57H2,(H,58,74)(H,59,75)(H,60,76)(H,61,77)(H,62,78)(H,63,79)(H,64,80)(H,65,81)
InChIKeyLDNFKJGCIWEASN-UHFFFAOYSA-N
MW1308.33 g/mol
LogP-6.97
Rot. Bonds4

About 6-(4-aminobutyl)-10,31,42,63-tetrahydroxy-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaene-8,11,15,26,30,33,40,43,47,58,62,65-dodecone

6-(4-aminobutyl)-10,31,42,63-tetrahydroxy-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaene-8,11,15,26,30,33,40,43,47,58,62,65-dodecone (PubChem CID 88913834) has the molecular formula C56H77N17O20 and a molecular weight of 1308.33 g/mol. Its IUPAC name is 6-(4-aminobutyl)-10,31,42,63-tetrahydroxy-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaene-8,11,15,26,30,33,40,43,47,58,62,65-dodecone.

Molecular Properties

Compound Name6-(4-aminobutyl)-10,31,42,63-tetrahydroxy-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaene-8,11,15,26,30,33,40,43,47,58,62,65-dodecone
PubChem CID88913834
Molecular FormulaC56H77N17O20
Molecular Weight1308.33 g/mol
Exact Mass1307.55
IUPAC Name6-(4-aminobutyl)-10,31,42,63-tetrahydroxy-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaene-8,11,15,26,30,33,40,43,47,58,62,65-dodecone
SMILESNCCCCC1CN2CCNC(=O)c3ccc(c(=O)n3O)OCC(=O)NCCN(CCNC(=O)COc3ccc(n(O)c3=O)C(=O)N1)CCN1CCNC(=O)COc3ccc(n(O)c3=O)C(=O)NCCN(CCNC(=O)c3ccc(c(=O)n3O)OCC(=O)NCC1)CC2
InChIInChI=1S/C56H77N17O20/c57-12-2-1-3-36-31-69-26-19-64-51(80)39-6-10-43(55(84)72(39)88)92-34-47(76)60-15-22-67(23-16-61-48(77)35-93-44-11-7-40(52(81)65-36)73(89)56(44)85)28-27-66-20-13-58-45(74)32-90-41-8-4-37(70(86)53(41)82)49(78)62-17-24-68(29-30-69)25-18-63-50(79)38-5-9-42(54(83)71(38)87)91-33-46(75)59-14-21-66/h4-11,36,86-89H,1-3,12-35,57H2,(H,58,74)(H,59,75)(H,60,76)(H,61,77)(H,62,78)(H,63,79)(H,64,80)(H,65,81)
InChIKeyLDNFKJGCIWEASN-UHFFFAOYSA-N
XLogP-6.97
TPSA477.62 Ų
H-Bond Donors13
H-Bond Acceptors29
Rotatable Bonds4
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001308.33
LogP ≤ 5-6.97
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1029

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)-10,31,42,63-tetrahydroxy-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaene-8,11,15,26,30,33,40,43,47,58,62,65-dodecone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobutyl)-10,31,42,63-tetrahydroxy-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaene-8,11,15,26,30,33,40,43,47,58,62,65-dodecone?
The IUPAC name of 6-(4-aminobutyl)-10,31,42,63-tetrahydroxy-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaene-8,11,15,26,30,33,40,43,47,58,62,65-dodecone (CID 88913834) is 6-(4-aminobutyl)-10,31,42,63-tetrahydroxy-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaene-8,11,15,26,30,33,40,43,47,58,62,65-dodecone.
What is the SMILES notation for 6-(4-aminobutyl)-10,31,42,63-tetrahydroxy-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaene-8,11,15,26,30,33,40,43,47,58,62,65-dodecone?
The canonical SMILES for 6-(4-aminobutyl)-10,31,42,63-tetrahydroxy-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaene-8,11,15,26,30,33,40,43,47,58,62,65-dodecone is NCCCCC1CN2CCNC(=O)c3ccc(c(=O)n3O)OCC(=O)NCCN(CCNC(=O)COc3ccc(n(O)c3=O)C(=O)N1)CCN1CCNC(=O)COc3ccc(n(O)c3=O)C(=O)NCCN(CCNC(=O)c3ccc(c(=O)n3O)OCC(=O)NCC1)CC2.
What is the InChIKey of 6-(4-aminobutyl)-10,31,42,63-tetrahydroxy-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaene-8,11,15,26,30,33,40,43,47,58,62,65-dodecone?
The InChIKey is LDNFKJGCIWEASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H77N17O20/c57-12-2-1-3-36-31-69-26-19-64-51(80)39-6-10-43(55(84)72(39)88)92-34-47(76)60-15-22-67(23-16-61-48(77)35-93-44-11-7-40(52(81)65-36)73(89)56(44)85)28-27-66-20-13-58-45(74)32-90-41-8-4-37(70(86)53(41)82)49(78)62-17-24-68(29-30-69)25-18-63-50(79)38-5-9-42(54(83)71(38)87)91-33-46(75)59-14-21-66/h4-11,36,86-89H,1-3,12-35,57H2,(H,58,74)(H,59,75)(H,60,76)(H,61,77)(H,62,78)(H,63,79)(H,64,80)(H,65,81).
What are the key properties of 6-(4-aminobutyl)-10,31,42,63-tetrahydroxy-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaene-8,11,15,26,30,33,40,43,47,58,62,65-dodecone?
6-(4-aminobutyl)-10,31,42,63-tetrahydroxy-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaene-8,11,15,26,30,33,40,43,47,58,62,65-dodecone has a molecular weight of 1308.33 g/mol, XLogP of -6.97, 4 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobutyl)-10,31,42,63-tetrahydroxy-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaene-8,11,15,26,30,33,40,43,47,58,62,65-dodecone is sourced from PubChem (CID 88913834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).