calcium;potassium;sodium;(7E,9Z,19E,21E,23E,33E,35E,45E,47E,49Z)-9,23,35,49-tetrahydroxy-30-(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-11,25,37,51,53,54,55,56-octaoxo-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-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-4-carbaldehyde

C78H90CaKNaO30+4 — CID 54750806

About calcium;potassium;sodium;(7E,9Z,19E,21E,23E,33E,35E,45E,47E,49Z)-9,23,35,49-tetrahydroxy-30-(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-11,25,37,51,53,54,55,56-octaoxo-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-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-4-carbaldehyde

calcium;potassium;sodium;(7E,9Z,19E,21E,23E,33E,35E,45E,47E,49Z)-9,23,35,49-tetrahydroxy-30-(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-11,25,37,51,53,54,55,56-octaoxo-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-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-4-carbaldehyde (PubChem CID 54750806) has the molecular formula C78H90CaKNaO30+4 and a molecular weight of 1609.71 g/mol. Its IUPAC name is calcium;potassium;sodium;(7E,9Z,19E,21E,23E,33E,35E,45E,47E,49Z)-9,23,35,49-tetrahydroxy-30-(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-11,25,37,51,53,54,55,56-octaoxo-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-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-4-carbaldehyde.

Molecular Properties

• Compound Name: calcium;potassium;sodium;(7E,9Z,19E,21E,23E,33E,35E,45E,47E,49Z)-9,23,35,49-tetrahydroxy-30-(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-11,25,37,51,53,54,55,56-octaoxo-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-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-4-carbaldehyde
• PubChem CID: 54750806
• Molecular Formula: C78H90CaKNaO30+4
• Molecular Weight: 1609.71 g/mol
• Exact Mass: 1608.47
• IUPAC Name: calcium;potassium;sodium;(7E,9Z,19E,21E,23E,33E,35E,45E,47E,49Z)-9,23,35,49-tetrahydroxy-30-(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-11,25,37,51,53,54,55,56-octaoxo-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-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-4-carbaldehyde
• SMILES: CC1=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(=C(O)\C=C\C2(C)C=C(CO)C(C)CC24OC(=O)/C(=C(O)\C(C)=C\C=C\C2(C)C=C(CO[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C(C)CC25OC(=O)/C(=C(O)/C=C/C2(C)C=C(C=O)C(C)CC26OC(=O)/C(=C/1O)C6=O)C5=O)C4=O)C3=O.[Ca+2].[K+].[Na+]
• InChI: InChI=1S/C78H90O30.Ca.K.Na/c1-35-13-11-17-71(7)27-43(33-101-69-59(91)57(89)55(87)47(31-81)103-69)39(5)23-75(71)61(93)49(65(97)105-75)46(84)16-20-74(10)26-42(30-80)38(4)22-78(74)64(96)52(68(100)108-78)54(86)36(2)14-12-18-72(8)28-44(34-102-70-60(92)58(90)56(88)48(32-82)104-70)40(6)24-76(72)62(94)50(66(98)106-76)45(83)15-19-73(9)25-41(29-79)37(3)21-77(73)63(95)51(53(35)85)67(99)107-77;;;/h11-20,25-29,37-40,47-48,55-60,69-70,80-92H,21-24,30-34H2,1-10H3;;;/q;+2;2*+1/b17-11+,18-12+,19-15+,20-16+,35-13+,36-14+,49-46+,50-45-,53-51-,54-52+;;;/t37?,38?,39?,40?,47-,48-,55+,56+,57+,58+,59-,60-,69+,70+,71?,72?,73?,74?,75?,76?,77?,78?;;;/m1.../s1
• InChIKey: WTXFOIXXPBAMSM-CXKLMUIQSA-N
• XLogP: -3.83
• TPSA: 490.46 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 10
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1609.71
LogP ≤ 5	-3.83
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of calcium;potassium;sodium;(7E,9Z,19E,21E,23E,33E,35E,45E,47E,49Z)-9,23,35,49-tetrahydroxy-30-(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-11,25,37,51,53,54,55,56-octaoxo-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-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-4-carbaldehyde?

The IUPAC name of calcium;potassium;sodium;(7E,9Z,19E,21E,23E,33E,35E,45E,47E,49Z)-9,23,35,49-tetrahydroxy-30-(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-11,25,37,51,53,54,55,56-octaoxo-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-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-4-carbaldehyde (CID 54750806) is calcium;potassium;sodium;(7E,9Z,19E,21E,23E,33E,35E,45E,47E,49Z)-9,23,35,49-tetrahydroxy-30-(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-11,25,37,51,53,54,55,56-octaoxo-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-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-4-carbaldehyde.

What is the SMILES notation for calcium;potassium;sodium;(7E,9Z,19E,21E,23E,33E,35E,45E,47E,49Z)-9,23,35,49-tetrahydroxy-30-(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-11,25,37,51,53,54,55,56-octaoxo-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-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-4-carbaldehyde?

The canonical SMILES for calcium;potassium;sodium;(7E,9Z,19E,21E,23E,33E,35E,45E,47E,49Z)-9,23,35,49-tetrahydroxy-30-(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-11,25,37,51,53,54,55,56-octaoxo-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-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-4-carbaldehyde is CC1=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(=C(O)\C=C\C2(C)C=C(CO)C(C)CC24OC(=O)/C(=C(O)\C(C)=C\C=C\C2(C)C=C(CO[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C(C)CC25OC(=O)/C(=C(O)/C=C/C2(C)C=C(C=O)C(C)CC26OC(=O)/C(=C/1O)C6=O)C5=O)C4=O)C3=O.[Ca+2].[K+].[Na+].

What is the InChIKey of calcium;potassium;sodium;(7E,9Z,19E,21E,23E,33E,35E,45E,47E,49Z)-9,23,35,49-tetrahydroxy-30-(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-11,25,37,51,53,54,55,56-octaoxo-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-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-4-carbaldehyde?

The InChIKey is WTXFOIXXPBAMSM-CXKLMUIQSA-N. The full InChI is InChI=1S/C78H90O30.Ca.K.Na/c1-35-13-11-17-71(7)27-43(33-101-69-59(91)57(89)55(87)47(31-81)103-69)39(5)23-75(71)61(93)49(65(97)105-75)46(84)16-20-74(10)26-42(30-80)38(4)22-78(74)64(96)52(68(100)108-78)54(86)36(2)14-12-18-72(8)28-44(34-102-70-60(92)58(90)56(88)48(32-82)104-70)40(6)24-76(72)62(94)50(66(98)106-76)45(83)15-19-73(9)25-41(29-79)37(3)21-77(73)63(95)51(53(35)85)67(99)107-77;;;/h11-20,25-29,37-40,47-48,55-60,69-70,80-92H,21-24,30-34H2,1-10H3;;;/q;+2;2*+1/b17-11+,18-12+,19-15+,20-16+,35-13+,36-14+,49-46+,50-45-,53-51-,54-52+;;;/t37?,38?,39?,40?,47-,48-,55+,56+,57+,58+,59-,60-,69+,70+,71?,72?,73?,74?,75?,76?,77?,78?;;;/m1.../s1.

What are the key properties of calcium;potassium;sodium;(7E,9Z,19E,21E,23E,33E,35E,45E,47E,49Z)-9,23,35,49-tetrahydroxy-30-(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-11,25,37,51,53,54,55,56-octaoxo-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-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-4-carbaldehyde?

calcium;potassium;sodium;(7E,9Z,19E,21E,23E,33E,35E,45E,47E,49Z)-9,23,35,49-tetrahydroxy-30-(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-11,25,37,51,53,54,55,56-octaoxo-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-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-4-carbaldehyde has a molecular weight of 1609.71 g/mol, XLogP of -3.83, 10 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;potassium;sodium;(7E,9Z,19E,21E,23E,33E,35E,45E,47E,49Z)-9,23,35,49-tetrahydroxy-30-(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-11,25,37,51,53,54,55,56-octaoxo-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-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-4-carbaldehyde is sourced from PubChem (CID 54750806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).