[(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-9-[(2R,4R,5S,6S)-4,5-diacetyloxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate

C58H94O21 — CID 118260786

About [(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-9-[(2R,4R,5S,6S)-4,5-diacetyloxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate

[(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-9-[(2R,4R,5S,6S)-4,5-diacetyloxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate (PubChem CID 118260786) has the molecular formula C58H94O21 and a molecular weight of 1127.37 g/mol. Its IUPAC name is [(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-9-[(2R,4R,5S,6S)-4,5-diacetyloxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-9-[(2R,4R,5S,6S)-4,5-diacetyloxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate
• PubChem CID: 118260786
• Molecular Formula: C58H94O21
• Molecular Weight: 1127.37 g/mol
• Exact Mass: 1126.63
• IUPAC Name: [(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-9-[(2R,4R,5S,6S)-4,5-diacetyloxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate
• SMILES: C=C1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O3)[C@@H](C)C(=O)C[C@H]([C@@H](C)CO[C@@H]3O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@H]3OC)C(C)[C@@H](OC(=O)CC(C)C)[C@@H](C)C(=O)[C@@](C)(O)C[C@@H]2C)[C@@H]1OC(C)=O
• InChI: InChI=1S/C58H94O21/c1-27(2)21-44(64)76-48-32(7)42(30(5)26-69-55-52(68-20)51(67-19)50(36(11)72-55)74-39(14)60)23-43(63)33(8)49(77-45-25-58(18,79-41(16)62)54(37(12)71-45)75-40(15)61)34(9)46(29(4)24-57(17,66)53(65)35(48)10)78-56-47(73-38(13)59)28(3)22-31(6)70-56/h27,29-37,42,45-52,54-56,66H,3,21-26H2,1-2,4-20H3/t29-,30-,31+,32?,33-,34+,35+,36+,37-,42+,45-,46-,47+,48+,49+,50+,51+,52+,54-,55+,56-,57-,58+/m0/s1
• InChIKey: NVRDPLXKCUVQJN-RSLBAIOTSA-N
• XLogP: 6.56
• TPSA: 259.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.37
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

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,2R,4S,6S,7S,8R,9S,10R,13R,14S)-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-9-[(2R,4R,5S,6S)-4,5-diacetyloxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate?

The IUPAC name of [(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-9-[(2R,4R,5S,6S)-4,5-diacetyloxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate (CID 118260786) is [(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-9-[(2R,4R,5S,6S)-4,5-diacetyloxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate.

What is the SMILES notation for [(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-9-[(2R,4R,5S,6S)-4,5-diacetyloxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate?

The canonical SMILES for [(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-9-[(2R,4R,5S,6S)-4,5-diacetyloxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate is C=C1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O3)[C@@H](C)C(=O)C[C@H]([C@@H](C)CO[C@@H]3O[C@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@H]3OC)C(C)[C@@H](OC(=O)CC(C)C)[C@@H](C)C(=O)[C@@](C)(O)C[C@@H]2C)[C@@H]1OC(C)=O.

What is the InChIKey of [(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-9-[(2R,4R,5S,6S)-4,5-diacetyloxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate?

The InChIKey is NVRDPLXKCUVQJN-RSLBAIOTSA-N. The full InChI is InChI=1S/C58H94O21/c1-27(2)21-44(64)76-48-32(7)42(30(5)26-69-55-52(68-20)51(67-19)50(36(11)72-55)74-39(14)60)23-43(63)33(8)49(77-45-25-58(18,79-41(16)62)54(37(12)71-45)75-40(15)61)34(9)46(29(4)24-57(17,66)53(65)35(48)10)78-56-47(73-38(13)59)28(3)22-31(6)70-56/h27,29-37,42,45-52,54-56,66H,3,21-26H2,1-2,4-20H3/t29-,30-,31+,32?,33-,34+,35+,36+,37-,42+,45-,46-,47+,48+,49+,50+,51+,52+,54-,55+,56-,57-,58+/m0/s1.

What are the key properties of [(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-9-[(2R,4R,5S,6S)-4,5-diacetyloxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate?

[(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-9-[(2R,4R,5S,6S)-4,5-diacetyloxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate has a molecular weight of 1127.37 g/mol, XLogP of 6.56, 17 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S,6S,7S,8R,9S,10R,13R,14S)-13-[(2R)-1-[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-7-[(2S,3R,6R)-3-acetyloxy-6-methyl-4-methylideneoxan-2-yl]oxy-9-[(2R,4R,5S,6S)-4,5-diacetyloxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-2,4,6,8,10,14-hexamethyl-3,11-dioxocyclotetradecyl] 3-methylbutanoate is sourced from PubChem (CID 118260786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).