methyl (3R,8S,11S,14S,16R,17S,20R,24R,29R,32S,33R,35S,38S,41S)-14-formyl-24-hydroxy-14-(methoxymethyl)-3,8,11,17,20,29,32,35,38,41,46-undecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-35-carboxylate

C60H78O9 — CID 102086093

About methyl (3R,8S,11S,14S,16R,17S,20R,24R,29R,32S,33R,35S,38S,41S)-14-formyl-24-hydroxy-14-(methoxymethyl)-3,8,11,17,20,29,32,35,38,41,46-undecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-35-carboxylate

methyl (3R,8S,11S,14S,16R,17S,20R,24R,29R,32S,33R,35S,38S,41S)-14-formyl-24-hydroxy-14-(methoxymethyl)-3,8,11,17,20,29,32,35,38,41,46-undecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-35-carboxylate (PubChem CID 102086093) has the molecular formula C60H78O9 and a molecular weight of 943.27 g/mol. Its IUPAC name is methyl (3R,8S,11S,14S,16R,17S,20R,24R,29R,32S,33R,35S,38S,41S)-14-formyl-24-hydroxy-14-(methoxymethyl)-3,8,11,17,20,29,32,35,38,41,46-undecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-35-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,8S,11S,14S,16R,17S,20R,24R,29R,32S,33R,35S,38S,41S)-14-formyl-24-hydroxy-14-(methoxymethyl)-3,8,11,17,20,29,32,35,38,41,46-undecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-35-carboxylate
• PubChem CID: 102086093
• Molecular Formula: C60H78O9
• Molecular Weight: 943.27 g/mol
• Exact Mass: 942.56
• IUPAC Name: methyl (3R,8S,11S,14S,16R,17S,20R,24R,29R,32S,33R,35S,38S,41S)-14-formyl-24-hydroxy-14-(methoxymethyl)-3,8,11,17,20,29,32,35,38,41,46-undecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-35-carboxylate
• SMILES: COC[C@]1(C=O)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)[C@]6(O)Oc7cc8c(c(C)c7O[C@]56C)C(=O)C=C5[C@@]8(C)CC[C@@]6(C)[C@@H]7C[C@@](C)(C(=O)OC)CC[C@]7(C)CC[C@]56C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
• InChI: InChI=1S/C60H78O9/c1-35-46-38(53(6)22-26-56(9)43-31-51(4,48(64)67-13)17-16-49(43,2)19-24-55(56,8)42(53)30-39(46)62)28-40-47(35)69-58(11)36-14-15-41-52(5,37(36)29-45(63)60(58,65)68-40)21-25-57(10)44-32-59(33-61,34-66-12)27-20-50(44,3)18-23-54(41,57)7/h14-15,28-30,33,43-44,65H,16-27,31-32,34H2,1-13H3/t43-,44-,49-,50+,51+,52+,53+,54-,55-,56+,57+,58-,59-,60+/m1/s1
• InChIKey: LKEOAXNZOSPSEB-XWKSHBGISA-N
• XLogP: 11.80
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.27
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,8S,11S,14S,16R,17S,20R,24R,29R,32S,33R,35S,38S,41S)-14-formyl-24-hydroxy-14-(methoxymethyl)-3,8,11,17,20,29,32,35,38,41,46-undecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-35-carboxylate?

The IUPAC name of methyl (3R,8S,11S,14S,16R,17S,20R,24R,29R,32S,33R,35S,38S,41S)-14-formyl-24-hydroxy-14-(methoxymethyl)-3,8,11,17,20,29,32,35,38,41,46-undecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-35-carboxylate (CID 102086093) is methyl (3R,8S,11S,14S,16R,17S,20R,24R,29R,32S,33R,35S,38S,41S)-14-formyl-24-hydroxy-14-(methoxymethyl)-3,8,11,17,20,29,32,35,38,41,46-undecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-35-carboxylate.

What is the SMILES notation for methyl (3R,8S,11S,14S,16R,17S,20R,24R,29R,32S,33R,35S,38S,41S)-14-formyl-24-hydroxy-14-(methoxymethyl)-3,8,11,17,20,29,32,35,38,41,46-undecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-35-carboxylate?

The canonical SMILES for methyl (3R,8S,11S,14S,16R,17S,20R,24R,29R,32S,33R,35S,38S,41S)-14-formyl-24-hydroxy-14-(methoxymethyl)-3,8,11,17,20,29,32,35,38,41,46-undecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-35-carboxylate is COC[C@]1(C=O)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)[C@]6(O)Oc7cc8c(c(C)c7O[C@]56C)C(=O)C=C5[C@@]8(C)CC[C@@]6(C)[C@@H]7C[C@@](C)(C(=O)OC)CC[C@]7(C)CC[C@]56C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1.

What is the InChIKey of methyl (3R,8S,11S,14S,16R,17S,20R,24R,29R,32S,33R,35S,38S,41S)-14-formyl-24-hydroxy-14-(methoxymethyl)-3,8,11,17,20,29,32,35,38,41,46-undecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-35-carboxylate?

The InChIKey is LKEOAXNZOSPSEB-XWKSHBGISA-N. The full InChI is InChI=1S/C60H78O9/c1-35-46-38(53(6)22-26-56(9)43-31-51(4,48(64)67-13)17-16-49(43,2)19-24-55(56,8)42(53)30-39(46)62)28-40-47(35)69-58(11)36-14-15-41-52(5,37(36)29-45(63)60(58,65)68-40)21-25-57(10)44-32-59(33-61,34-66-12)27-20-50(44,3)18-23-54(41,57)7/h14-15,28-30,33,43-44,65H,16-27,31-32,34H2,1-13H3/t43-,44-,49-,50+,51+,52+,53+,54-,55-,56+,57+,58-,59-,60+/m1/s1.

What are the key properties of methyl (3R,8S,11S,14S,16R,17S,20R,24R,29R,32S,33R,35S,38S,41S)-14-formyl-24-hydroxy-14-(methoxymethyl)-3,8,11,17,20,29,32,35,38,41,46-undecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-35-carboxylate?

methyl (3R,8S,11S,14S,16R,17S,20R,24R,29R,32S,33R,35S,38S,41S)-14-formyl-24-hydroxy-14-(methoxymethyl)-3,8,11,17,20,29,32,35,38,41,46-undecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-35-carboxylate has a molecular weight of 943.27 g/mol, XLogP of 11.80, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,8S,11S,14S,16R,17S,20R,24R,29R,32S,33R,35S,38S,41S)-14-formyl-24-hydroxy-14-(methoxymethyl)-3,8,11,17,20,29,32,35,38,41,46-undecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-35-carboxylate is sourced from PubChem (CID 102086093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).