[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-[[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecaacetyloxy-15,20,25,30-tetrakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl acetate

C103H144N4O48 — CID 134152213

About [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-[[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecaacetyloxy-15,20,25,30-tetrakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl acetate

[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-[[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecaacetyloxy-15,20,25,30-tetrakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl acetate (PubChem CID 134152213) has the molecular formula C103H144N4O48 and a molecular weight of 2206.26 g/mol. Its IUPAC name is [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-[[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecaacetyloxy-15,20,25,30-tetrakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-[[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecaacetyloxy-15,20,25,30-tetrakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl acetate
• PubChem CID: 134152213
• Molecular Formula: C103H144N4O48
• Molecular Weight: 2206.26 g/mol
• Exact Mass: 2204.90
• IUPAC Name: [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-[[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecaacetyloxy-15,20,25,30-tetrakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H]2O[C@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]5[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]6[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]7[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]1[C@H](OC(C)=O)[C@H]2OC(C)=O)O[C@@H]7COC(C)=O)O[C@@H]6COC(C)=O)O[C@@H]5Cn1cc(CNC(=O)[C@]25CCC(C)(C)C[C@@H]2C2=CC[C@@H]6[C@@]7(C)CC[C@H](O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]2(C)CC5)nn1)O[C@@H]4COC(C)=O)O[C@@H]3COC(C)=O
• InChI: InChI=1S/C103H144N4O48/c1-44(108)127-39-65-74-80(133-50(7)114)87(140-57(14)121)93(146-65)153-76-67(41-129-46(3)110)148-95(89(142-59(16)123)82(76)135-52(9)116)155-78-69(43-131-48(5)112)149-96(90(143-60(17)124)84(78)137-54(11)118)154-77-68(42-130-47(4)111)147-94(88(141-58(15)122)83(77)136-53(10)117)152-75-66(40-128-45(2)109)145-92(86(139-56(13)120)81(75)134-51(8)115)150-73-64(144-91(151-74)85(138-55(12)119)79(73)132-49(6)113)38-107-37-61(105-106-107)36-104-97(126)103-33-31-98(18,19)35-63(103)62-25-26-71-100(22)29-28-72(125)99(20,21)70(100)27-30-102(71,24)101(62,23)32-34-103/h25,37,63-96,125H,26-36,38-43H2,1-24H3,(H,104,126)/t63-,64-,65-,66-,67-,68-,69-,70+,71-,72+,73-,74-,75-,76-,77-,78-,79+,80+,81+,82+,83+,84+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100+,101-,102-,103+/m1/s1
• InChIKey: YGQLDXYOHOCPTK-LFRJNBQMSA-N
• XLogP: 3.73
• TPSA: 637.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 51
• Rotatable Bonds: 27
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2206.26
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-[[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecaacetyloxy-15,20,25,30-tetrakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl acetate?

The IUPAC name of [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-[[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecaacetyloxy-15,20,25,30-tetrakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl acetate (CID 134152213) is [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-[[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecaacetyloxy-15,20,25,30-tetrakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl acetate.

What is the SMILES notation for [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-[[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecaacetyloxy-15,20,25,30-tetrakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl acetate?

The canonical SMILES for [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-[[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecaacetyloxy-15,20,25,30-tetrakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2O[C@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]5[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]6[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]7[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@H]1[C@H](OC(C)=O)[C@H]2OC(C)=O)O[C@@H]7COC(C)=O)O[C@@H]6COC(C)=O)O[C@@H]5Cn1cc(CNC(=O)[C@]25CCC(C)(C)C[C@@H]2C2=CC[C@@H]6[C@@]7(C)CC[C@H](O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]2(C)CC5)nn1)O[C@@H]4COC(C)=O)O[C@@H]3COC(C)=O.

What is the InChIKey of [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-[[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecaacetyloxy-15,20,25,30-tetrakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl acetate?

The InChIKey is YGQLDXYOHOCPTK-LFRJNBQMSA-N. The full InChI is InChI=1S/C103H144N4O48/c1-44(108)127-39-65-74-80(133-50(7)114)87(140-57(14)121)93(146-65)153-76-67(41-129-46(3)110)148-95(89(142-59(16)123)82(76)135-52(9)116)155-78-69(43-131-48(5)112)149-96(90(143-60(17)124)84(78)137-54(11)118)154-77-68(42-130-47(4)111)147-94(88(141-58(15)122)83(77)136-53(10)117)152-75-66(40-128-45(2)109)145-92(86(139-56(13)120)81(75)134-51(8)115)150-73-64(144-91(151-74)85(138-55(12)119)79(73)132-49(6)113)38-107-37-61(105-106-107)36-104-97(126)103-33-31-98(18,19)35-63(103)62-25-26-71-100(22)29-28-72(125)99(20,21)70(100)27-30-102(71,24)101(62,23)32-34-103/h25,37,63-96,125H,26-36,38-43H2,1-24H3,(H,104,126)/t63-,64-,65-,66-,67-,68-,69-,70+,71-,72+,73-,74-,75-,76-,77-,78-,79+,80+,81+,82+,83+,84+,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,100+,101-,102-,103+/m1/s1.

What are the key properties of [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-[[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecaacetyloxy-15,20,25,30-tetrakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl acetate?

[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-[[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecaacetyloxy-15,20,25,30-tetrakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl acetate has a molecular weight of 2206.26 g/mol, XLogP of 3.73, 27 rotatable bonds, 2 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10-[[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]methyl]-31,32,33,34,35,36,37,38,39,40,41,42-dodecaacetyloxy-15,20,25,30-tetrakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methyl acetate is sourced from PubChem (CID 134152213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).