4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-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

C68H103N17O26 — CID 122457387

IUPAC4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-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
SMILESCOCCOCCOCCN1CCNC(=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/C68H103N17O26/c1-102-35-37-106-41-39-104-33-31-79-22-15-70-57(86)44-108-53-10-6-49(82(98)65(53)94)61(90)74-19-26-78(27-20-75-62(91)50-7-11-54(66(95)83(50)99)109-45-58(87)71-16-23-79)29-30-81-28-21-76-63(92)51-8-12-55(67(96)84(51)100)110-46-59(88)72-17-24-80(32-34-105-40-42-107-38-36-103-2)25-18-73-60(89)47-111-56-13-9-52(85(101)68(56)97)64(93)77-48(43-81)5-3-4-14-69/h6-13,48,98-101H,3-5,14-47,69H2,1-2H3,(H,70,86)(H,71,87)(H,72,88)(H,73,89)(H,74,90)(H,75,91)(H,76,92)(H,77,93)
InChIKeyPVTUFBBBCHDJBF-UHFFFAOYSA-N
MW1574.66 g/mol
LogP-6.63
Rot. Bonds25

About 4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-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-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-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 122457387) has the molecular formula C68H103N17O26 and a molecular weight of 1574.66 g/mol. Its IUPAC name is 4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-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-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-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 CID122457387
Molecular FormulaC68H103N17O26
Molecular Weight1574.66 g/mol
Exact Mass1573.73
IUPAC Name4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-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
SMILESCOCCOCCOCCN1CCNC(=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/C68H103N17O26/c1-102-35-37-106-41-39-104-33-31-79-22-15-70-57(86)44-108-53-10-6-49(82(98)65(53)94)61(90)74-19-26-78(27-20-75-62(91)50-7-11-54(66(95)83(50)99)109-45-58(87)71-16-23-79)29-30-81-28-21-76-63(92)51-8-12-55(67(96)84(51)100)110-46-59(88)72-17-24-80(32-34-105-40-42-107-38-36-103-2)25-18-73-60(89)47-111-56-13-9-52(85(101)68(56)97)64(93)77-48(43-81)5-3-4-14-69/h6-13,48,98-101H,3-5,14-47,69H2,1-2H3,(H,70,86)(H,71,87)(H,72,88)(H,73,89)(H,74,90)(H,75,91)(H,76,92)(H,77,93)
InChIKeyPVTUFBBBCHDJBF-UHFFFAOYSA-N
XLogP-6.63
TPSA533.00 Ų
H-Bond Donors13
H-Bond Acceptors35
Rotatable Bonds25
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001574.66
LogP ≤ 5-6.63
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1035

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-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-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-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-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 122457387) is 4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-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-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-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-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-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 COCCOCCOCCN1CCNC(=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-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-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 PVTUFBBBCHDJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H103N17O26/c1-102-35-37-106-41-39-104-33-31-79-22-15-70-57(86)44-108-53-10-6-49(82(98)65(53)94)61(90)74-19-26-78(27-20-75-62(91)50-7-11-54(66(95)83(50)99)109-45-58(87)71-16-23-79)29-30-81-28-21-76-63(92)51-8-12-55(67(96)84(51)100)110-46-59(88)72-17-24-80(32-34-105-40-42-107-38-36-103-2)25-18-73-60(89)47-111-56-13-9-52(85(101)68(56)97)64(93)77-48(43-81)5-3-4-14-69/h6-13,48,98-101H,3-5,14-47,69H2,1-2H3,(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-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-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-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-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 1574.66 g/mol, XLogP of -6.63, 25 rotatable bonds, 13 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutyl)-6-[2-[12,30-dihydroxy-21-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,13,17,25,29-hexaoxo-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 122457387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).