methyl 4-[3-[[(4aS,6S,7S,8S,8aS)-7,8-dihydroxy-2,2-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate

C60H72N2O12 — CID 123426749

About methyl 4-[3-[[(4aS,6S,7S,8S,8aS)-7,8-dihydroxy-2,2-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate

methyl 4-[3-[[(4aS,6S,7S,8S,8aS)-7,8-dihydroxy-2,2-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate (PubChem CID 123426749) has the molecular formula C60H72N2O12 and a molecular weight of 1013.24 g/mol. Its IUPAC name is methyl 4-[3-[[(4aS,6S,7S,8S,8aS)-7,8-dihydroxy-2,2-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: methyl 4-[3-[[(4aS,6S,7S,8S,8aS)-7,8-dihydroxy-2,2-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate
• PubChem CID: 123426749
• Molecular Formula: C60H72N2O12
• Molecular Weight: 1013.24 g/mol
• Exact Mass: 1012.51
• IUPAC Name: methyl 4-[3-[[(4aS,6S,7S,8S,8aS)-7,8-dihydroxy-2,2-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate
• SMILES: COC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N4CCNC45c4c(O[C@H]6C[C@H]7COC(C)(C)O[C@@H]7[C@@H](O)[C@@H]6O)c6c(c(CC=C(C)C)c4OC32C15)OC(C)(CCC=C(C)C)C=C6
• InChI: InChI=1S/C60H72N2O12/c1-30(2)15-14-22-57(10)23-21-37-49(72-57)36(19-18-31(3)4)51-43(50(37)70-39-27-33-29-69-56(8,9)71-48(33)47(65)46(39)64)60-52-41(42-44(62(60)26-25-61-60)34-16-12-13-17-35(34)45(42)63)38-28-40-55(6,7)74-58(53(38)66,59(40,52)73-51)24-20-32(5)54(67)68-11/h12-13,15-18,20-21,23,33,38-41,46-48,52,61,64-65H,14,19,22,24-29H2,1-11H3/t33-,38?,39-,40?,41?,46+,47-,48-,52?,57?,58?,59?,60?/m0/s1
• InChIKey: RCSYRXSAOFIICQ-WHNJGOGLSA-N
• XLogP: 8.07
• TPSA: 171.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.24
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[(4aS,6S,7S,8S,8aS)-7,8-dihydroxy-2,2-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate?

The IUPAC name of methyl 4-[3-[[(4aS,6S,7S,8S,8aS)-7,8-dihydroxy-2,2-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate (CID 123426749) is methyl 4-[3-[[(4aS,6S,7S,8S,8aS)-7,8-dihydroxy-2,2-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate.

What is the SMILES notation for methyl 4-[3-[[(4aS,6S,7S,8S,8aS)-7,8-dihydroxy-2,2-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate?

The canonical SMILES for methyl 4-[3-[[(4aS,6S,7S,8S,8aS)-7,8-dihydroxy-2,2-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate is COC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C1C4=C(c5ccccc5C4=O)N4CCNC45c4c(O[C@H]6C[C@H]7COC(C)(C)O[C@@H]7[C@@H](O)[C@@H]6O)c6c(c(CC=C(C)C)c4OC32C15)OC(C)(CCC=C(C)C)C=C6.

What is the InChIKey of methyl 4-[3-[[(4aS,6S,7S,8S,8aS)-7,8-dihydroxy-2,2-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate?

The InChIKey is RCSYRXSAOFIICQ-WHNJGOGLSA-N. The full InChI is InChI=1S/C60H72N2O12/c1-30(2)15-14-22-57(10)23-21-37-49(72-57)36(19-18-31(3)4)51-43(50(37)70-39-27-33-29-69-56(8,9)71-48(33)47(65)46(39)64)60-52-41(42-44(62(60)26-25-61-60)34-16-12-13-17-35(34)45(42)63)38-28-40-55(6,7)74-58(53(38)66,59(40,52)73-51)24-20-32(5)54(67)68-11/h12-13,15-18,20-21,23,33,38-41,46-48,52,61,64-65H,14,19,22,24-29H2,1-11H3/t33-,38?,39-,40?,41?,46+,47-,48-,52?,57?,58?,59?,60?/m0/s1.

What are the key properties of methyl 4-[3-[[(4aS,6S,7S,8S,8aS)-7,8-dihydroxy-2,2-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate?

methyl 4-[3-[[(4aS,6S,7S,8S,8aS)-7,8-dihydroxy-2,2-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate has a molecular weight of 1013.24 g/mol, XLogP of 8.07, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[[(4aS,6S,7S,8S,8aS)-7,8-dihydroxy-2,2-dimethyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-7,16,16-trimethyl-10-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22,35-dioxo-8,12,15-trioxa-30,33-diazadecacyclo[18.13.1.114,19.01,30.02,11.04,9.013,17.013,34.021,29.023,28]pentatriaconta-2,4(9),5,10,21(29),23,25,27-octaen-14-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 123426749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).