[(1R,2S,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 1',5,7',7'-tetramethylspiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-5-carboxylate

C66H101NO16 — CID 88853562

About [(1R,2S,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 1',5,7',7'-tetramethylspiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-5-carboxylate

[(1R,2S,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 1',5,7',7'-tetramethylspiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-5-carboxylate (PubChem CID 88853562) has the molecular formula C66H101NO16 and a molecular weight of 1164.52 g/mol. Its IUPAC name is [(1R,2S,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 1',5,7',7'-tetramethylspiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-5-carboxylate.

Molecular Properties

• Compound Name: [(1R,2S,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 1',5,7',7'-tetramethylspiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-5-carboxylate
• PubChem CID: 88853562
• Molecular Formula: C66H101NO16
• Molecular Weight: 1164.52 g/mol
• Exact Mass: 1163.71
• IUPAC Name: [(1R,2S,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 1',5,7',7'-tetramethylspiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-5-carboxylate
• SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C3(C)COC4(CC5CCC4(C)C5(C)C)OC3)[C@@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](CO)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C
• InChI: InChI=1S/C66H101NO16/c1-39-19-15-14-16-20-40(2)53(77-12)33-48-24-22-45(7)66(76,83-48)58(72)59(73)67-28-18-17-21-50(67)60(74)81-54(34-51(69)41(3)30-44(6)57(71)49(36-68)56(70)43(5)29-39)42(4)31-46-23-25-52(55(32-46)78-13)82-61(75)63(10)37-79-65(80-38-63)35-47-26-27-64(65,11)62(47,8)9/h14-16,19-20,30,39,41-43,45-50,52-55,57,68,71,76H,17-18,21-29,31-38H2,1-13H3/b16-14-,19-15-,40-20-,44-30-/t39-,41-,42-,43-,45-,46+,47?,48+,49+,50+,52-,53+,54+,55+,57-,63?,64?,65?,66-/m1/s1
• InChIKey: FQGWCGHNPAMXFW-DXMXQVINSA-N
• XLogP: 8.92
• TPSA: 230.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.52
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 1',5,7',7'-tetramethylspiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-5-carboxylate?

The IUPAC name of [(1R,2S,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 1',5,7',7'-tetramethylspiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-5-carboxylate (CID 88853562) is [(1R,2S,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 1',5,7',7'-tetramethylspiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-5-carboxylate.

What is the SMILES notation for [(1R,2S,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 1',5,7',7'-tetramethylspiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-5-carboxylate?

The canonical SMILES for [(1R,2S,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 1',5,7',7'-tetramethylspiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-5-carboxylate is CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)C3(C)COC4(CC5CCC4(C)C5(C)C)OC3)[C@@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](CO)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C.

What is the InChIKey of [(1R,2S,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 1',5,7',7'-tetramethylspiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-5-carboxylate?

The InChIKey is FQGWCGHNPAMXFW-DXMXQVINSA-N. The full InChI is InChI=1S/C66H101NO16/c1-39-19-15-14-16-20-40(2)53(77-12)33-48-24-22-45(7)66(76,83-48)58(72)59(73)67-28-18-17-21-50(67)60(74)81-54(34-51(69)41(3)30-44(6)57(71)49(36-68)56(70)43(5)29-39)42(4)31-46-23-25-52(55(32-46)78-13)82-61(75)63(10)37-79-65(80-38-63)35-47-26-27-64(65,11)62(47,8)9/h14-16,19-20,30,39,41-43,45-50,52-55,57,68,71,76H,17-18,21-29,31-38H2,1-13H3/b16-14-,19-15-,40-20-,44-30-/t39-,41-,42-,43-,45-,46+,47?,48+,49+,50+,52-,53+,54+,55+,57-,63?,64?,65?,66-/m1/s1.

What are the key properties of [(1R,2S,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 1',5,7',7'-tetramethylspiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-5-carboxylate?

[(1R,2S,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 1',5,7',7'-tetramethylspiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-5-carboxylate has a molecular weight of 1164.52 g/mol, XLogP of 8.92, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18S,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 1',5,7',7'-tetramethylspiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-5-carboxylate is sourced from PubChem (CID 88853562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).