9,11,23,25,35,37,49,51-octahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-16,42-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-53,54,55,56-tetrone

C77H106O30 — CID 78410826

About 9,11,23,25,35,37,49,51-octahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-16,42-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-53,54,55,56-tetrone

9,11,23,25,35,37,49,51-octahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-16,42-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-53,54,55,56-tetrone (PubChem CID 78410826) has the molecular formula C77H106O30 and a molecular weight of 1511.66 g/mol. Its IUPAC name is 9,11,23,25,35,37,49,51-octahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-16,42-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-53,54,55,56-tetrone.

Molecular Properties

• Compound Name: 9,11,23,25,35,37,49,51-octahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-16,42-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-53,54,55,56-tetrone
• PubChem CID: 78410826
• Molecular Formula: C77H106O30
• Molecular Weight: 1511.66 g/mol
• Exact Mass: 1510.68
• IUPAC Name: 9,11,23,25,35,37,49,51-octahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-16,42-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-53,54,55,56-tetrone
• SMILES: CC1=CC=CC2(C)C=C(COC3OC(CO)C(O)C(O)C3O)C(C)CC23OC(O)C(C3=O)C(O)C=CC2(C)C=C(CO)C(C)CC23OC(O)C(C3=O)C(O)C(C)=CC=CC2C=C(COC3OC(CO)C(O)C(O)C3O)C(C)CC23OC(O)C(C3=O)C(O)C=CC2(C)C=C(CO)C(C)CC23OC(O)C(C3=O)C1O
• InChI: InChI=1S/C77H106O30/c1-34-12-10-14-44-20-40(32-100-69-59(90)57(88)55(86)47(30-80)102-69)36(3)21-74(44)61(92)49(65(96)104-74)45(82)15-18-72(8)25-41(28-78)38(5)23-77(72)64(95)52(68(99)107-77)54(85)35(2)13-11-17-71(7)27-43(33-101-70-60(91)58(89)56(87)48(31-81)103-70)39(6)24-75(71)62(93)50(66(97)105-75)46(83)16-19-73(9)26-42(29-79)37(4)22-76(73)63(94)51(53(34)84)67(98)106-76/h10-20,25-27,36-39,44-60,65-70,78-91,96-99H,21-24,28-33H2,1-9H3
• InChIKey: GMWKAEHJVQAZPE-UHFFFAOYSA-N
• XLogP: -2.23
• TPSA: 506.26 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 30
• Rotatable Bonds: 10
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1511.66
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,11,23,25,35,37,49,51-octahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-16,42-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-53,54,55,56-tetrone?

The IUPAC name of 9,11,23,25,35,37,49,51-octahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-16,42-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-53,54,55,56-tetrone (CID 78410826) is 9,11,23,25,35,37,49,51-octahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-16,42-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-53,54,55,56-tetrone.

What is the SMILES notation for 9,11,23,25,35,37,49,51-octahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-16,42-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-53,54,55,56-tetrone?

The canonical SMILES for 9,11,23,25,35,37,49,51-octahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-16,42-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-53,54,55,56-tetrone is CC1=CC=CC2(C)C=C(COC3OC(CO)C(O)C(O)C3O)C(C)CC23OC(O)C(C3=O)C(O)C=CC2(C)C=C(CO)C(C)CC23OC(O)C(C3=O)C(O)C(C)=CC=CC2C=C(COC3OC(CO)C(O)C(O)C3O)C(C)CC23OC(O)C(C3=O)C(O)C=CC2(C)C=C(CO)C(C)CC23OC(O)C(C3=O)C1O.

What is the InChIKey of 9,11,23,25,35,37,49,51-octahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-16,42-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-53,54,55,56-tetrone?

The InChIKey is GMWKAEHJVQAZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H106O30/c1-34-12-10-14-44-20-40(32-100-69-59(90)57(88)55(86)47(30-80)102-69)36(3)21-74(44)61(92)49(65(96)104-74)45(82)15-18-72(8)25-41(28-78)38(5)23-77(72)64(95)52(68(99)107-77)54(85)35(2)13-11-17-71(7)27-43(33-101-70-60(91)58(89)56(87)48(31-81)103-70)39(6)24-75(71)62(93)50(66(97)105-75)46(83)16-19-73(9)26-42(29-79)37(4)22-76(73)63(94)51(53(34)84)67(98)106-76/h10-20,25-27,36-39,44-60,65-70,78-91,96-99H,21-24,28-33H2,1-9H3.

What are the key properties of 9,11,23,25,35,37,49,51-octahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-16,42-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-53,54,55,56-tetrone?

9,11,23,25,35,37,49,51-octahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-16,42-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-53,54,55,56-tetrone has a molecular weight of 1511.66 g/mol, XLogP of -2.23, 10 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 9,11,23,25,35,37,49,51-octahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-16,42-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-53,54,55,56-tetrone is sourced from PubChem (CID 78410826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).