4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-2,10,13,17,25,29-hexaoxo-21-[2-(2-propoxyethoxy)ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraene-2,10,13,17,25,29-hexone

C68H103N17O25 — CID 122450523

IUPAC4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-2,10,13,17,25,29-hexaoxo-21-[2-(2-propoxyethoxy)ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraene-2,10,13,17,25,29-hexone
SMILESCCCOCCOCCN1CCNC(=O)COc2ccc(n(O)c2=O)C(=O)NCCN(CCN2CCNC(=O)c3ccc(c(=O)n3O)OCC(=O)NCCN(CCOCCOCCOC)CCNC(=O)COc3ccc(n(O)c3=O)C(=O)NC(CCCCN)C2)CCNC(=O)c2ccc(c(=O)n2O)OCC(=O)NCC1
InChIInChI=1S/C68H103N17O25/c1-3-34-103-39-40-104-35-32-79-23-16-70-57(86)44-107-53-11-7-49(82(98)65(53)94)61(90)74-20-27-78(28-21-75-62(91)50-8-12-54(66(95)83(50)99)108-45-58(87)71-17-24-79)30-31-81-29-22-76-63(92)51-9-13-55(67(96)84(51)100)109-46-59(88)72-18-25-80(33-36-105-41-42-106-38-37-102-2)26-19-73-60(89)47-110-56-14-10-52(85(101)68(56)97)64(93)77-48(43-81)6-4-5-15-69/h7-14,48,98-101H,3-6,15-47,69H2,1-2H3,(H,70,86)(H,71,87)(H,72,88)(H,73,89)(H,74,90)(H,75,91)(H,76,92)(H,77,93)
InChIKeyQQCSPRKZJYIMQV-UHFFFAOYSA-N
MW1558.67 g/mol
LogP-5.86
Rot. Bonds24

About 4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-2,10,13,17,25,29-hexaoxo-21-[2-(2-propoxyethoxy)ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraene-2,10,13,17,25,29-hexone

4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-2,10,13,17,25,29-hexaoxo-21-[2-(2-propoxyethoxy)ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraene-2,10,13,17,25,29-hexone (PubChem CID 122450523) has the molecular formula C68H103N17O25 and a molecular weight of 1558.67 g/mol. Its IUPAC name is 4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-2,10,13,17,25,29-hexaoxo-21-[2-(2-propoxyethoxy)ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraene-2,10,13,17,25,29-hexone.

Molecular Properties

Compound Name4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-2,10,13,17,25,29-hexaoxo-21-[2-(2-propoxyethoxy)ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraene-2,10,13,17,25,29-hexone
PubChem CID122450523
Molecular FormulaC68H103N17O25
Molecular Weight1558.67 g/mol
Exact Mass1557.73
IUPAC Name4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-2,10,13,17,25,29-hexaoxo-21-[2-(2-propoxyethoxy)ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraene-2,10,13,17,25,29-hexone
SMILESCCCOCCOCCN1CCNC(=O)COc2ccc(n(O)c2=O)C(=O)NCCN(CCN2CCNC(=O)c3ccc(c(=O)n3O)OCC(=O)NCCN(CCOCCOCCOC)CCNC(=O)COc3ccc(n(O)c3=O)C(=O)NC(CCCCN)C2)CCNC(=O)c2ccc(c(=O)n2O)OCC(=O)NCC1
InChIInChI=1S/C68H103N17O25/c1-3-34-103-39-40-104-35-32-79-23-16-70-57(86)44-107-53-11-7-49(82(98)65(53)94)61(90)74-20-27-78(28-21-75-62(91)50-8-12-54(66(95)83(50)99)108-45-58(87)71-17-24-79)30-31-81-29-22-76-63(92)51-9-13-55(67(96)84(51)100)109-46-59(88)72-18-25-80(33-36-105-41-42-106-38-37-102-2)26-19-73-60(89)47-110-56-14-10-52(85(101)68(56)97)64(93)77-48(43-81)6-4-5-15-69/h7-14,48,98-101H,3-6,15-47,69H2,1-2H3,(H,70,86)(H,71,87)(H,72,88)(H,73,89)(H,74,90)(H,75,91)(H,76,92)(H,77,93)
InChIKeyQQCSPRKZJYIMQV-UHFFFAOYSA-N
XLogP-5.86
TPSA523.77 Ų
H-Bond Donors13
H-Bond Acceptors34
Rotatable Bonds24
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001558.67
LogP ≤ 5-5.86
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-2,10,13,17,25,29-hexaoxo-21-[2-(2-propoxyethoxy)ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraene-2,10,13,17,25,29-hexone 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 4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-2,10,13,17,25,29-hexaoxo-21-[2-(2-propoxyethoxy)ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraene-2,10,13,17,25,29-hexone?
The IUPAC name of 4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-2,10,13,17,25,29-hexaoxo-21-[2-(2-propoxyethoxy)ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraene-2,10,13,17,25,29-hexone (CID 122450523) is 4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-2,10,13,17,25,29-hexaoxo-21-[2-(2-propoxyethoxy)ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraene-2,10,13,17,25,29-hexone.
What is the SMILES notation for 4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-2,10,13,17,25,29-hexaoxo-21-[2-(2-propoxyethoxy)ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraene-2,10,13,17,25,29-hexone?
The canonical SMILES for 4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-2,10,13,17,25,29-hexaoxo-21-[2-(2-propoxyethoxy)ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraene-2,10,13,17,25,29-hexone is CCCOCCOCCN1CCNC(=O)COc2ccc(n(O)c2=O)C(=O)NCCN(CCN2CCNC(=O)c3ccc(c(=O)n3O)OCC(=O)NCCN(CCOCCOCCOC)CCNC(=O)COc3ccc(n(O)c3=O)C(=O)NC(CCCCN)C2)CCNC(=O)c2ccc(c(=O)n2O)OCC(=O)NCC1.
What is the InChIKey of 4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-2,10,13,17,25,29-hexaoxo-21-[2-(2-propoxyethoxy)ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraene-2,10,13,17,25,29-hexone?
The InChIKey is QQCSPRKZJYIMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H103N17O25/c1-3-34-103-39-40-104-35-32-79-23-16-70-57(86)44-107-53-11-7-49(82(98)65(53)94)61(90)74-20-27-78(28-21-75-62(91)50-8-12-54(66(95)83(50)99)108-45-58(87)71-17-24-79)30-31-81-29-22-76-63(92)51-9-13-55(67(96)84(51)100)109-46-59(88)72-18-25-80(33-36-105-41-42-106-38-37-102-2)26-19-73-60(89)47-110-56-14-10-52(85(101)68(56)97)64(93)77-48(43-81)6-4-5-15-69/h7-14,48,98-101H,3-6,15-47,69H2,1-2H3,(H,70,86)(H,71,87)(H,72,88)(H,73,89)(H,74,90)(H,75,91)(H,76,92)(H,77,93).
What are the key properties of 4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-2,10,13,17,25,29-hexaoxo-21-[2-(2-propoxyethoxy)ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraene-2,10,13,17,25,29-hexone?
4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-2,10,13,17,25,29-hexaoxo-21-[2-(2-propoxyethoxy)ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraene-2,10,13,17,25,29-hexone has a molecular weight of 1558.67 g/mol, XLogP of -5.86, 24 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-2,10,13,17,25,29-hexaoxo-21-[2-(2-propoxyethoxy)ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraen-6-yl]ethyl]-12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-15,27-dioxa-3,6,9,12,18,21,24,30-octazatricyclo[26.2.2.211,14]tetratriaconta-1(31),11(34),14(33),28(32)-tetraene-2,10,13,17,25,29-hexone is sourced from PubChem (CID 122450523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).