(7E,19E,21Z,33E,45E,47Z)-9,11,23,25,35,37,49,51-octahydroxy-30-(hydroxymethyl)-3,6,15,22,29,32,41,44,48-nonamethyl-53,54,55,56-tetraoxo-16,42-bis[[(2S,3R,4S,5R,6R)-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-4-carbaldehyde

C77H104O30 — CID 6602333

About (7E,19E,21Z,33E,45E,47Z)-9,11,23,25,35,37,49,51-octahydroxy-30-(hydroxymethyl)-3,6,15,22,29,32,41,44,48-nonamethyl-53,54,55,56-tetraoxo-16,42-bis[[(2S,3R,4S,5R,6R)-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-4-carbaldehyde

(7E,19E,21Z,33E,45E,47Z)-9,11,23,25,35,37,49,51-octahydroxy-30-(hydroxymethyl)-3,6,15,22,29,32,41,44,48-nonamethyl-53,54,55,56-tetraoxo-16,42-bis[[(2S,3R,4S,5R,6R)-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-4-carbaldehyde (PubChem CID 6602333) has the molecular formula C77H104O30 and a molecular weight of 1509.65 g/mol. Its IUPAC name is (7E,19E,21Z,33E,45E,47Z)-9,11,23,25,35,37,49,51-octahydroxy-30-(hydroxymethyl)-3,6,15,22,29,32,41,44,48-nonamethyl-53,54,55,56-tetraoxo-16,42-bis[[(2S,3R,4S,5R,6R)-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-4-carbaldehyde.

Molecular Properties

• Compound Name: (7E,19E,21Z,33E,45E,47Z)-9,11,23,25,35,37,49,51-octahydroxy-30-(hydroxymethyl)-3,6,15,22,29,32,41,44,48-nonamethyl-53,54,55,56-tetraoxo-16,42-bis[[(2S,3R,4S,5R,6R)-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-4-carbaldehyde
• PubChem CID: 6602333
• Molecular Formula: C77H104O30
• Molecular Weight: 1509.65 g/mol
• Exact Mass: 1508.66
• IUPAC Name: (7E,19E,21Z,33E,45E,47Z)-9,11,23,25,35,37,49,51-octahydroxy-30-(hydroxymethyl)-3,6,15,22,29,32,41,44,48-nonamethyl-53,54,55,56-tetraoxo-16,42-bis[[(2S,3R,4S,5R,6R)-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-4-carbaldehyde
• SMILES: C/C1=C/C=C/C2(C)C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C(C)CC23OC(O)C(C3=O)C(O)/C=C/C2(C)C=C(CO)C(C)CC23OC(O)C(C3=O)C(O)/C(C)=C\C=C\C2C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C(C)CC23OC(O)C(C3=O)C(O)/C=C/C2(C)C=C(C=O)C(C)CC23OC(O)C(C3=O)C1O
• InChI: InChI=1S/C77H104O30/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/h10-20,25-28,36-39,44-60,65-70,79-91,96-99H,21-24,29-33H2,1-9H3/b14-10+,17-11+,18-15+,19-16+,34-12-,35-13-/t36?,37?,38?,39?,44?,45?,46?,47-,48-,49?,50?,51?,52?,53?,54?,55+,56+,57+,58+,59-,60-,65?,66?,67?,68?,69+,70+,71?,72?,73?,74?,75?,76?,77?/m1/s1
• InChIKey: HTYILEQGDNPSMJ-HJBMOTBRSA-N
• XLogP: -2.02
• TPSA: 503.10 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 30
• Rotatable Bonds: 10
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1509.65
LogP ≤ 5	-2.02
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7E,19E,21Z,33E,45E,47Z)-9,11,23,25,35,37,49,51-octahydroxy-30-(hydroxymethyl)-3,6,15,22,29,32,41,44,48-nonamethyl-53,54,55,56-tetraoxo-16,42-bis[[(2S,3R,4S,5R,6R)-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-4-carbaldehyde?

The IUPAC name of (7E,19E,21Z,33E,45E,47Z)-9,11,23,25,35,37,49,51-octahydroxy-30-(hydroxymethyl)-3,6,15,22,29,32,41,44,48-nonamethyl-53,54,55,56-tetraoxo-16,42-bis[[(2S,3R,4S,5R,6R)-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-4-carbaldehyde (CID 6602333) is (7E,19E,21Z,33E,45E,47Z)-9,11,23,25,35,37,49,51-octahydroxy-30-(hydroxymethyl)-3,6,15,22,29,32,41,44,48-nonamethyl-53,54,55,56-tetraoxo-16,42-bis[[(2S,3R,4S,5R,6R)-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-4-carbaldehyde.

What is the SMILES notation for (7E,19E,21Z,33E,45E,47Z)-9,11,23,25,35,37,49,51-octahydroxy-30-(hydroxymethyl)-3,6,15,22,29,32,41,44,48-nonamethyl-53,54,55,56-tetraoxo-16,42-bis[[(2S,3R,4S,5R,6R)-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-4-carbaldehyde?

The canonical SMILES for (7E,19E,21Z,33E,45E,47Z)-9,11,23,25,35,37,49,51-octahydroxy-30-(hydroxymethyl)-3,6,15,22,29,32,41,44,48-nonamethyl-53,54,55,56-tetraoxo-16,42-bis[[(2S,3R,4S,5R,6R)-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-4-carbaldehyde is C/C1=C/C=C/C2(C)C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C(C)CC23OC(O)C(C3=O)C(O)/C=C/C2(C)C=C(CO)C(C)CC23OC(O)C(C3=O)C(O)/C(C)=C\C=C\C2C=C(CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C(C)CC23OC(O)C(C3=O)C(O)/C=C/C2(C)C=C(C=O)C(C)CC23OC(O)C(C3=O)C1O.

What is the InChIKey of (7E,19E,21Z,33E,45E,47Z)-9,11,23,25,35,37,49,51-octahydroxy-30-(hydroxymethyl)-3,6,15,22,29,32,41,44,48-nonamethyl-53,54,55,56-tetraoxo-16,42-bis[[(2S,3R,4S,5R,6R)-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-4-carbaldehyde?

The InChIKey is HTYILEQGDNPSMJ-HJBMOTBRSA-N. The full InChI is InChI=1S/C77H104O30/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/h10-20,25-28,36-39,44-60,65-70,79-91,96-99H,21-24,29-33H2,1-9H3/b14-10+,17-11+,18-15+,19-16+,34-12-,35-13-/t36?,37?,38?,39?,44?,45?,46?,47-,48-,49?,50?,51?,52?,53?,54?,55+,56+,57+,58+,59-,60-,65?,66?,67?,68?,69+,70+,71?,72?,73?,74?,75?,76?,77?/m1/s1.

What are the key properties of (7E,19E,21Z,33E,45E,47Z)-9,11,23,25,35,37,49,51-octahydroxy-30-(hydroxymethyl)-3,6,15,22,29,32,41,44,48-nonamethyl-53,54,55,56-tetraoxo-16,42-bis[[(2S,3R,4S,5R,6R)-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-4-carbaldehyde?

(7E,19E,21Z,33E,45E,47Z)-9,11,23,25,35,37,49,51-octahydroxy-30-(hydroxymethyl)-3,6,15,22,29,32,41,44,48-nonamethyl-53,54,55,56-tetraoxo-16,42-bis[[(2S,3R,4S,5R,6R)-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-4-carbaldehyde has a molecular weight of 1509.65 g/mol, XLogP of -2.02, 10 rotatable bonds, 17 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (7E,19E,21Z,33E,45E,47Z)-9,11,23,25,35,37,49,51-octahydroxy-30-(hydroxymethyl)-3,6,15,22,29,32,41,44,48-nonamethyl-53,54,55,56-tetraoxo-16,42-bis[[(2S,3R,4S,5R,6R)-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-4-carbaldehyde is sourced from PubChem (CID 6602333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).