4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone

C72H111N17O21 — CID 122450563

IUPAC4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone
SMILESCCCOCCOCCN1CCNC(=O)Cn2c(C)cc(c(O)c2=O)C(=O)NCCN(CCN2CCNC(=O)c3cc(C)n(c(=O)c3O)CC(=O)NCCN(CCOCCOCCOC)CCNC(=O)Cn3c(C)cc(c(O)c3=O)C(=O)NC(CCCCN)C2)CCNC(=O)c2cc(C)n(c(=O)c2O)CC(=O)NCC1
InChIInChI=1S/C72H111N17O21/c1-7-30-107-35-36-108-31-28-83-19-12-74-57(90)44-86-48(2)39-53(61(94)69(86)102)65(98)78-16-23-82(24-17-79-66(99)54-40-49(3)87(70(103)62(54)95)45-58(91)75-13-20-83)26-27-85-25-18-80-67(100)55-41-50(4)88(71(104)63(55)96)46-59(92)76-14-21-84(29-32-109-37-38-110-34-33-106-6)22-15-77-60(93)47-89-51(5)42-56(64(97)72(89)105)68(101)81-52(43-85)10-8-9-11-73/h39-42,52,94-97H,7-38,43-47,73H2,1-6H3,(H,74,90)(H,75,91)(H,76,92)(H,77,93)(H,78,98)(H,79,99)(H,80,100)(H,81,101)
InChIKeyHZCGPTLLOCXEID-UHFFFAOYSA-N
MW1550.78 g/mol
LogP-4.27
Rot. Bonds24

About 4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone

4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone (PubChem CID 122450563) has the molecular formula C72H111N17O21 and a molecular weight of 1550.78 g/mol. Its IUPAC name is 4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone.

Molecular Properties

Compound Name4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone
PubChem CID122450563
Molecular FormulaC72H111N17O21
Molecular Weight1550.78 g/mol
Exact Mass1549.81
IUPAC Name4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone
SMILESCCCOCCOCCN1CCNC(=O)Cn2c(C)cc(c(O)c2=O)C(=O)NCCN(CCN2CCNC(=O)c3cc(C)n(c(=O)c3O)CC(=O)NCCN(CCOCCOCCOC)CCNC(=O)Cn3c(C)cc(c(O)c3=O)C(=O)NC(CCCCN)C2)CCNC(=O)c2cc(C)n(c(=O)c2O)CC(=O)NCC1
InChIInChI=1S/C72H111N17O21/c1-7-30-107-35-36-108-31-28-83-19-12-74-57(90)44-86-48(2)39-53(61(94)69(86)102)65(98)78-16-23-82(24-17-79-66(99)54-40-49(3)87(70(103)62(54)95)45-58(91)75-13-20-83)26-27-85-25-18-80-67(100)55-41-50(4)88(71(104)63(55)96)46-59(92)76-14-21-84(29-32-109-37-38-110-34-33-106-6)22-15-77-60(93)47-89-51(5)42-56(64(97)72(89)105)68(101)81-52(43-85)10-8-9-11-73/h39-42,52,94-97H,7-38,43-47,73H2,1-6H3,(H,74,90)(H,75,91)(H,76,92)(H,77,93)(H,78,98)(H,79,99)(H,80,100)(H,81,101)
InChIKeyHZCGPTLLOCXEID-UHFFFAOYSA-N
XLogP-4.27
TPSA486.85 Ų
H-Bond Donors13
H-Bond Acceptors30
Rotatable Bonds24
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001550.78
LogP ≤ 5-4.27
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone?
The IUPAC name of 4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone (CID 122450563) is 4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone.
What is the SMILES notation for 4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone?
The canonical SMILES for 4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone is CCCOCCOCCN1CCNC(=O)Cn2c(C)cc(c(O)c2=O)C(=O)NCCN(CCN2CCNC(=O)c3cc(C)n(c(=O)c3O)CC(=O)NCCN(CCOCCOCCOC)CCNC(=O)Cn3c(C)cc(c(O)c3=O)C(=O)NC(CCCCN)C2)CCNC(=O)c2cc(C)n(c(=O)c2O)CC(=O)NCC1.
What is the InChIKey of 4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone?
The InChIKey is HZCGPTLLOCXEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H111N17O21/c1-7-30-107-35-36-108-31-28-83-19-12-74-57(90)44-86-48(2)39-53(61(94)69(86)102)65(98)78-16-23-82(24-17-79-66(99)54-40-49(3)87(70(103)62(54)95)45-58(91)75-13-20-83)26-27-85-25-18-80-67(100)55-41-50(4)88(71(104)63(55)96)46-59(92)76-14-21-84(29-32-109-37-38-110-34-33-106-6)22-15-77-60(93)47-89-51(5)42-56(64(97)72(89)105)68(101)81-52(43-85)10-8-9-11-73/h39-42,52,94-97H,7-38,43-47,73H2,1-6H3,(H,74,90)(H,75,91)(H,76,92)(H,77,93)(H,78,98)(H,79,99)(H,80,100)(H,81,101).
What are the key properties of 4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone?
4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone has a molecular weight of 1550.78 g/mol, XLogP of -4.27, 24 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutyl)-6-[2-[29,32-dihydroxy-13,27-dimethyl-2,10,16,24,30,31-hexaoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(29),11(32),12,27-tetraen-6-yl]ethyl]-12,28-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-30,31-dimethyl-3,6,9,14,17,20,23,26-octazatricyclo[24.2.2.211,14]dotriaconta-1(28),11,29,31-tetraene-2,10,13,16,24,27-hexone is sourced from PubChem (CID 122450563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).