[(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-6-[(3E)-2-[[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate

C57H91NO16 — CID 166663152

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-6-[(3E)-2-[[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]-3-methylhexa-3,5-dienyl]-3-methyloxan-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-6-[(3E)-2-[[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 166663152) has the molecular formula C57H91NO16 and a molecular weight of 1046.35 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-6-[(3E)-2-[[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]-3-methylhexa-3,5-dienyl]-3-methyloxan-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-6-[(3E)-2-[[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
• PubChem CID: 166663152
• Molecular Formula: C57H91NO16
• Molecular Weight: 1046.35 g/mol
• Exact Mass: 1045.63
• 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-6-[(3E)-2-[[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]-3-methylhexa-3,5-dienyl]-3-methyloxan-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]1CO[C@@H](CO)CO1
• InChI: InChI=1S/C57H91NO16/c1-12-16-34(3)24-38(7)51(62)53(69-11)52(63)39(8)25-36(5)47(61)29-49(37(6)26-41-20-22-46(60)50(27-41)68-10)73-56(66)45-18-14-15-23-58(45)55(65)54(64)57(67)40(9)19-21-42(74-57)28-48(35(4)17-13-2)72-33-44-32-70-43(30-59)31-71-44/h12-13,16-17,25,34,36-38,40-46,48-50,52-53,59-60,63,67H,2,14-15,18-24,26-33H2,1,3-11H3/b16-12+,35-17+,39-25+/t34-,36-,37-,38-,40-,41+,42+,43+,44-,45+,46-,48?,49+,50-,52-,53+,57-/m1/s1
• InChIKey: DRIOICRGXZNQIM-DDYOPYEFSA-N
• XLogP: 5.96
• TPSA: 234.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.35
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-6-[(3E)-2-[[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]-3-methylhexa-3,5-dienyl]-3-methyloxan-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-6-[(3E)-2-[[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate (CID 166663152) 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-6-[(3E)-2-[[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]-3-methylhexa-3,5-dienyl]-3-methyloxan-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-6-[(3E)-2-[[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]-3-methylhexa-3,5-dienyl]-3-methyloxan-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-6-[(3E)-2-[[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]-3-methylhexa-3,5-dienyl]-3-methyloxan-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]1CO[C@@H](CO)CO1.

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-6-[(3E)-2-[[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?

The InChIKey is DRIOICRGXZNQIM-DDYOPYEFSA-N. The full InChI is InChI=1S/C57H91NO16/c1-12-16-34(3)24-38(7)51(62)53(69-11)52(63)39(8)25-36(5)47(61)29-49(37(6)26-41-20-22-46(60)50(27-41)68-10)73-56(66)45-18-14-15-23-58(45)55(65)54(64)57(67)40(9)19-21-42(74-57)28-48(35(4)17-13-2)72-33-44-32-70-43(30-59)31-71-44/h12-13,16-17,25,34,36-38,40-46,48-50,52-53,59-60,63,67H,2,14-15,18-24,26-33H2,1,3-11H3/b16-12+,35-17+,39-25+/t34-,36-,37-,38-,40-,41+,42+,43+,44-,45+,46-,48?,49+,50-,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-6-[(3E)-2-[[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]-3-methylhexa-3,5-dienyl]-3-methyloxan-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-6-[(3E)-2-[[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 1046.35 g/mol, XLogP of 5.96, 28 rotatable bonds, 4 hydrogen bond donors, and 16 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-6-[(3E)-2-[[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methoxy]-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 166663152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).