[(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(3E)-3-methyl-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexa-3,5-dienyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate

C57H93NO18 — CID 166663162

About [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(3E)-3-methyl-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexa-3,5-dienyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate

[(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(3E)-3-methyl-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexa-3,5-dienyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 166663162) has the molecular formula C57H93NO18 and a molecular weight of 1080.36 g/mol. Its IUPAC name is [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(3E)-3-methyl-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexa-3,5-dienyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(3E)-3-methyl-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexa-3,5-dienyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
• PubChem CID: 166663162
• Molecular Formula: C57H93NO18
• Molecular Weight: 1080.36 g/mol
• Exact Mass: 1079.64
• IUPAC Name: [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(3E)-3-methyl-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexa-3,5-dienyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
• SMILES: C=C/C=C(\C)C(C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C)[C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)O1)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C57H93NO18/c1-12-16-32(3)24-36(7)49(64)53(73-11)50(65)37(8)25-34(5)43(61)29-47(35(6)26-39-20-22-42(60)48(27-39)72-10)75-56(70)41-18-14-15-23-58(41)55(69)54(68)57(71)38(9)19-21-40(76-57)28-46(33(4)17-13-2)74-31-45(63)52(67)51(66)44(62)30-59/h12-13,16-17,25,32,34-36,38-42,44-48,50-53,59-60,62-63,65-67,71H,2,14-15,18-24,26-31H2,1,3-11H3/b16-12+,33-17+,37-25+/t32-,34-,35-,36-,38-,39+,40+,41+,42-,44-,45-,46?,47+,48-,50-,51-,52-,53+,57-/m1/s1
• InChIKey: DDEPHWMNGLCAKP-BRCBDFDNSA-N
• XLogP: 3.62
• TPSA: 296.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.36
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(3E)-3-methyl-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexa-3,5-dienyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?

The IUPAC name of [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(3E)-3-methyl-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexa-3,5-dienyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate (CID 166663162) is [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(3E)-3-methyl-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexa-3,5-dienyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate.

What is the SMILES notation for [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(3E)-3-methyl-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexa-3,5-dienyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?

The canonical SMILES for [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(3E)-3-methyl-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexa-3,5-dienyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate is C=C/C=C(\C)C(C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C)[C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)O1)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(3E)-3-methyl-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexa-3,5-dienyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?

The InChIKey is DDEPHWMNGLCAKP-BRCBDFDNSA-N. The full InChI is InChI=1S/C57H93NO18/c1-12-16-32(3)24-36(7)49(64)53(73-11)50(65)37(8)25-34(5)43(61)29-47(35(6)26-39-20-22-42(60)48(27-39)72-10)75-56(70)41-18-14-15-23-58(41)55(69)54(68)57(71)38(9)19-21-40(76-57)28-46(33(4)17-13-2)74-31-45(63)52(67)51(66)44(62)30-59/h12-13,16-17,25,32,34-36,38-42,44-48,50-53,59-60,62-63,65-67,71H,2,14-15,18-24,26-31H2,1,3-11H3/b16-12+,33-17+,37-25+/t32-,34-,35-,36-,38-,39+,40+,41+,42-,44-,45-,46?,47+,48-,50-,51-,52-,53+,57-/m1/s1.

What are the key properties of [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(3E)-3-methyl-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexa-3,5-dienyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?

[(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(3E)-3-methyl-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexa-3,5-dienyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 1080.36 g/mol, XLogP of 3.62, 31 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(3E)-3-methyl-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexa-3,5-dienyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 166663162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).