(Z)-4-[11-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-23-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide

C51H67N5O12 — CID 136642125

About (Z)-4-[11-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-23-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide

(Z)-4-[11-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-23-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide (PubChem CID 136642125) has the molecular formula C51H67N5O12 and a molecular weight of 942.12 g/mol. Its IUPAC name is (Z)-4-[11-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-23-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide.

Molecular Properties

• Compound Name: (Z)-4-[11-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-23-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide
• PubChem CID: 136642125
• Molecular Formula: C51H67N5O12
• Molecular Weight: 942.12 g/mol
• Exact Mass: 941.48
• IUPAC Name: (Z)-4-[11-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-23-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide
• SMILES: CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2O[C@@H]2O[C@@H]4COC(C)(C)O[C@H]4[C@H](O)[C@H]2O)C2=C4C(C5CC(C(C)C)C4(O3)C(O)(C/C=C(/C)C(=O)NCCO)C5=O)n3ncnc3N2)O1
• InChI: InChI=1S/C51H67N5O12/c1-25(2)12-11-17-49(10)18-16-30-40(67-49)29(14-13-26(3)4)42-34(41(30)65-46-39(59)38(58)43-33(64-46)23-63-48(8,9)66-43)36-35-37(56-47(55-36)53-24-54-56)31-22-32(27(5)6)51(35,68-42)50(62,44(31)60)19-15-28(7)45(61)52-20-21-57/h12-13,15-16,18,24,27,31-33,37-39,43,46,57-59,62H,11,14,17,19-23H2,1-10H3,(H,52,61)(H,53,54,55)/b28-15-/t31?,32?,33-,37?,38-,39-,43-,46+,49?,50?,51?/m1/s1
• InChIKey: CZGGOHROUNYTTQ-CBKOAEPQSA-N
• XLogP: 5.23
• TPSA: 225.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	942.12
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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 (Z)-4-[11-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-23-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide?

The IUPAC name of (Z)-4-[11-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-23-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide (CID 136642125) is (Z)-4-[11-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-23-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide.

What is the SMILES notation for (Z)-4-[11-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-23-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide?

The canonical SMILES for (Z)-4-[11-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-23-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide is CC(C)=CCCC1(C)C=Cc2c(c(CC=C(C)C)c3c(c2O[C@@H]2O[C@@H]4COC(C)(C)O[C@H]4[C@H](O)[C@H]2O)C2=C4C(C5CC(C(C)C)C4(O3)C(O)(C/C=C(/C)C(=O)NCCO)C5=O)n3ncnc3N2)O1.

What is the InChIKey of (Z)-4-[11-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-23-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide?

The InChIKey is CZGGOHROUNYTTQ-CBKOAEPQSA-N. The full InChI is InChI=1S/C51H67N5O12/c1-25(2)12-11-17-49(10)18-16-30-40(67-49)29(14-13-26(3)4)42-34(41(30)65-46-39(59)38(58)43-33(64-46)23-63-48(8,9)66-43)36-35-37(56-47(55-36)53-24-54-56)31-22-32(27(5)6)51(35,68-42)50(62,44(31)60)19-15-28(7)45(61)52-20-21-57/h12-13,15-16,18,24,27,31-33,37-39,43,46,57-59,62H,11,14,17,19-23H2,1-10H3,(H,52,61)(H,53,54,55)/b28-15-/t31?,32?,33-,37?,38-,39-,43-,46+,49?,50?,51?/m1/s1.

What are the key properties of (Z)-4-[11-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-23-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide?

(Z)-4-[11-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-23-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide has a molecular weight of 942.12 g/mol, XLogP of 5.23, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[11-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-23-hydroxy-7-methyl-4-(3-methylbut-2-enyl)-7-(4-methylpent-3-enyl)-22-oxo-24-propan-2-yl-2,6-dioxa-14,16,18,19-tetrazaheptacyclo[19.2.2.11,13.03,12.05,10.015,19.020,26]hexacosa-3,5(10),8,11,13(26),15,17-heptaen-23-yl]-N-(2-hydroxyethyl)-2-methylbut-2-enamide is sourced from PubChem (CID 136642125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).