6-[2-(12,30-dihydroxy-21-methyl-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)propyl]-12-hydroxy-4,5,21,30-tetramethyl-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

C56H78N16O19 — CID 122450581

IUPAC6-[2-(12,30-dihydroxy-21-methyl-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)propyl]-12-hydroxy-4,5,21,30-tetramethyl-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
SMILESCC1NC(=O)c2ccc(c(=O)n2C)OCC(=O)NCCN(C)CCNC(=O)COc2ccc(n(O)c2=O)C(=O)NCCN(CC(C)N2CCNC(=O)c3ccc(c(=O)n3O)OCC(=O)NCCN(C)CCNC(=O)COc3ccc(n(O)c3=O)C(=O)NCC2)C1C
InChIInChI=1S/C56H78N16O19/c1-34(68-26-19-61-49(77)38-8-12-42(54(82)70(38)85)89-31-46(74)59-17-24-66(5)25-18-60-47(75)32-90-43-13-9-39(71(86)55(43)83)50(78)62-20-27-68)29-69-28-21-63-51(79)40-10-14-44(56(84)72(40)87)91-33-48(76)58-16-23-65(4)22-15-57-45(73)30-88-41-11-7-37(67(6)53(41)81)52(80)64-35(2)36(69)3/h7-14,34-36,85-87H,15-33H2,1-6H3,(H,57,73)(H,58,76)(H,59,74)(H,60,75)(H,61,77)(H,62,78)(H,63,79)(H,64,80)
InChIKeyKCRCKHBJECZRSE-UHFFFAOYSA-N
MW1279.33 g/mol
LogP-5.76
Rot. Bonds3

About 6-[2-(12,30-dihydroxy-21-methyl-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)propyl]-12-hydroxy-4,5,21,30-tetramethyl-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

6-[2-(12,30-dihydroxy-21-methyl-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)propyl]-12-hydroxy-4,5,21,30-tetramethyl-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 122450581) has the molecular formula C56H78N16O19 and a molecular weight of 1279.33 g/mol. Its IUPAC name is 6-[2-(12,30-dihydroxy-21-methyl-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)propyl]-12-hydroxy-4,5,21,30-tetramethyl-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 Name6-[2-(12,30-dihydroxy-21-methyl-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)propyl]-12-hydroxy-4,5,21,30-tetramethyl-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 CID122450581
Molecular FormulaC56H78N16O19
Molecular Weight1279.33 g/mol
Exact Mass1278.56
IUPAC Name6-[2-(12,30-dihydroxy-21-methyl-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)propyl]-12-hydroxy-4,5,21,30-tetramethyl-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
SMILESCC1NC(=O)c2ccc(c(=O)n2C)OCC(=O)NCCN(C)CCNC(=O)COc2ccc(n(O)c2=O)C(=O)NCCN(CC(C)N2CCNC(=O)c3ccc(c(=O)n3O)OCC(=O)NCCN(C)CCNC(=O)COc3ccc(n(O)c3=O)C(=O)NCC2)C1C
InChIInChI=1S/C56H78N16O19/c1-34(68-26-19-61-49(77)38-8-12-42(54(82)70(38)85)89-31-46(74)59-17-24-66(5)25-18-60-47(75)32-90-43-13-9-39(71(86)55(43)83)50(78)62-20-27-68)29-69-28-21-63-51(79)40-10-14-44(56(84)72(40)87)91-33-48(76)58-16-23-65(4)22-15-57-45(73)30-88-41-11-7-37(67(6)53(41)81)52(80)64-35(2)36(69)3/h7-14,34-36,85-87H,15-33H2,1-6H3,(H,57,73)(H,58,76)(H,59,74)(H,60,75)(H,61,77)(H,62,78)(H,63,79)(H,64,80)
InChIKeyKCRCKHBJECZRSE-UHFFFAOYSA-N
XLogP-5.76
TPSA431.37 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds3
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.33
LogP ≤ 5-5.76
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 6-[2-(12,30-dihydroxy-21-methyl-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)propyl]-12-hydroxy-4,5,21,30-tetramethyl-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 6-[2-(12,30-dihydroxy-21-methyl-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)propyl]-12-hydroxy-4,5,21,30-tetramethyl-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 6-[2-(12,30-dihydroxy-21-methyl-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)propyl]-12-hydroxy-4,5,21,30-tetramethyl-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 122450581) is 6-[2-(12,30-dihydroxy-21-methyl-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)propyl]-12-hydroxy-4,5,21,30-tetramethyl-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 6-[2-(12,30-dihydroxy-21-methyl-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)propyl]-12-hydroxy-4,5,21,30-tetramethyl-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 6-[2-(12,30-dihydroxy-21-methyl-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)propyl]-12-hydroxy-4,5,21,30-tetramethyl-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 CC1NC(=O)c2ccc(c(=O)n2C)OCC(=O)NCCN(C)CCNC(=O)COc2ccc(n(O)c2=O)C(=O)NCCN(CC(C)N2CCNC(=O)c3ccc(c(=O)n3O)OCC(=O)NCCN(C)CCNC(=O)COc3ccc(n(O)c3=O)C(=O)NCC2)C1C.
What is the InChIKey of 6-[2-(12,30-dihydroxy-21-methyl-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)propyl]-12-hydroxy-4,5,21,30-tetramethyl-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 KCRCKHBJECZRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78N16O19/c1-34(68-26-19-61-49(77)38-8-12-42(54(82)70(38)85)89-31-46(74)59-17-24-66(5)25-18-60-47(75)32-90-43-13-9-39(71(86)55(43)83)50(78)62-20-27-68)29-69-28-21-63-51(79)40-10-14-44(56(84)72(40)87)91-33-48(76)58-16-23-65(4)22-15-57-45(73)30-88-41-11-7-37(67(6)53(41)81)52(80)64-35(2)36(69)3/h7-14,34-36,85-87H,15-33H2,1-6H3,(H,57,73)(H,58,76)(H,59,74)(H,60,75)(H,61,77)(H,62,78)(H,63,79)(H,64,80).
What are the key properties of 6-[2-(12,30-dihydroxy-21-methyl-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)propyl]-12-hydroxy-4,5,21,30-tetramethyl-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?
6-[2-(12,30-dihydroxy-21-methyl-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)propyl]-12-hydroxy-4,5,21,30-tetramethyl-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 1279.33 g/mol, XLogP of -5.76, 3 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(12,30-dihydroxy-21-methyl-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)propyl]-12-hydroxy-4,5,21,30-tetramethyl-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 122450581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).