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)ethyl]-12,30-dihydroxy-4,21-dimethyl-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

C53H72N16O20 — CID 122450484

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)ethyl]-12,30-dihydroxy-4,21-dimethyl-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)ethyl]-12,30-dihydroxy-4,21-dimethyl-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 122450484) has the molecular formula C53H72N16O20 and a molecular weight of 1253.25 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)ethyl]-12,30-dihydroxy-4,21-dimethyl-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 Name: 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)ethyl]-12,30-dihydroxy-4,21-dimethyl-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: 122450484
• Molecular Formula: C53H72N16O20
• Molecular Weight: 1253.25 g/mol
• Exact Mass: 1252.51
• IUPAC Name: 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)ethyl]-12,30-dihydroxy-4,21-dimethyl-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
• SMILES: CC1CN(CCN2CCNC(=O)c3ccc(c(=O)n3O)OCC(=O)NCCN(C)CCNC(=O)COc3ccc(n(O)c3=O)C(=O)NCC2)CCNC(=O)c2ccc(c(=O)n2O)OCC(=O)NCCN(C)CCNC(=O)COc2ccc(n(O)c2=O)C(=O)N1
• InChI: InChI=1S/C53H72N16O20/c1-33-28-65(25-18-60-48(76)36-6-10-40(52(80)68(36)84)88-31-44(72)56-14-21-63(3)22-15-57-45(73)32-89-41-11-7-37(49(77)61-33)69(85)53(41)81)27-26-64-23-16-58-46(74)34-4-8-38(50(78)66(34)82)86-29-42(70)54-12-19-62(2)20-13-55-43(71)30-87-39-9-5-35(67(83)51(39)79)47(75)59-17-24-64/h4-11,33,82-85H,12-32H2,1-3H3,(H,54,70)(H,55,71)(H,56,72)(H,57,73)(H,58,74)(H,59,75)(H,60,76)(H,61,77)
• InChIKey: WVVZDYGEWNZNSV-UHFFFAOYSA-N
• XLogP: -6.83
• TPSA: 451.60 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 3
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.25
LogP ≤ 5	-6.83
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

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)ethyl]-12,30-dihydroxy-4,21-dimethyl-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)ethyl]-12,30-dihydroxy-4,21-dimethyl-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 122450484) 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)ethyl]-12,30-dihydroxy-4,21-dimethyl-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)ethyl]-12,30-dihydroxy-4,21-dimethyl-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)ethyl]-12,30-dihydroxy-4,21-dimethyl-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 CC1CN(CCN2CCNC(=O)c3ccc(c(=O)n3O)OCC(=O)NCCN(C)CCNC(=O)COc3ccc(n(O)c3=O)C(=O)NCC2)CCNC(=O)c2ccc(c(=O)n2O)OCC(=O)NCCN(C)CCNC(=O)COc2ccc(n(O)c2=O)C(=O)N1.

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)ethyl]-12,30-dihydroxy-4,21-dimethyl-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 WVVZDYGEWNZNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H72N16O20/c1-33-28-65(25-18-60-48(76)36-6-10-40(52(80)68(36)84)88-31-44(72)56-14-21-63(3)22-15-57-45(73)32-89-41-11-7-37(49(77)61-33)69(85)53(41)81)27-26-64-23-16-58-46(74)34-4-8-38(50(78)66(34)82)86-29-42(70)54-12-19-62(2)20-13-55-43(71)30-87-39-9-5-35(67(83)51(39)79)47(75)59-17-24-64/h4-11,33,82-85H,12-32H2,1-3H3,(H,54,70)(H,55,71)(H,56,72)(H,57,73)(H,58,74)(H,59,75)(H,60,76)(H,61,77).

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)ethyl]-12,30-dihydroxy-4,21-dimethyl-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)ethyl]-12,30-dihydroxy-4,21-dimethyl-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 1253.25 g/mol, XLogP of -6.83, 3 rotatable bonds, 12 hydrogen bond donors, and 28 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)ethyl]-12,30-dihydroxy-4,21-dimethyl-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 122450484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).