[(E,2S,3S,6S,9S,10R)-9-hydroxy-1-[(1S,4S)-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxycyclohexyl]-10-methoxy-2,6,8-trimethyl-5,11-dioxotridec-7-en-3-yl] (2R)-1-[2-[(2S,3S)-2-hydroxy-6-[(2R,3E)-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;methane

C52H85NO16 — CID 131801277

About [(E,2S,3S,6S,9S,10R)-9-hydroxy-1-[(1S,4S)-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxycyclohexyl]-10-methoxy-2,6,8-trimethyl-5,11-dioxotridec-7-en-3-yl] (2R)-1-[2-[(2S,3S)-2-hydroxy-6-[(2R,3E)-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;methane

[(E,2S,3S,6S,9S,10R)-9-hydroxy-1-[(1S,4S)-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxycyclohexyl]-10-methoxy-2,6,8-trimethyl-5,11-dioxotridec-7-en-3-yl] (2R)-1-[2-[(2S,3S)-2-hydroxy-6-[(2R,3E)-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;methane (PubChem CID 131801277) has the molecular formula C52H85NO16 and a molecular weight of 980.24 g/mol. Its IUPAC name is [(E,2S,3S,6S,9S,10R)-9-hydroxy-1-[(1S,4S)-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxycyclohexyl]-10-methoxy-2,6,8-trimethyl-5,11-dioxotridec-7-en-3-yl] (2R)-1-[2-[(2S,3S)-2-hydroxy-6-[(2R,3E)-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;methane.

Molecular Properties

• Compound Name: [(E,2S,3S,6S,9S,10R)-9-hydroxy-1-[(1S,4S)-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxycyclohexyl]-10-methoxy-2,6,8-trimethyl-5,11-dioxotridec-7-en-3-yl] (2R)-1-[2-[(2S,3S)-2-hydroxy-6-[(2R,3E)-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;methane
• PubChem CID: 131801277
• Molecular Formula: C52H85NO16
• Molecular Weight: 980.24 g/mol
• Exact Mass: 979.59
• IUPAC Name: [(E,2S,3S,6S,9S,10R)-9-hydroxy-1-[(1S,4S)-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxycyclohexyl]-10-methoxy-2,6,8-trimethyl-5,11-dioxotridec-7-en-3-yl] (2R)-1-[2-[(2S,3S)-2-hydroxy-6-[(2R,3E)-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;methane
• SMILES: C.C=C/C=C(\C)[C@@H](CC1CC[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)CC)[C@@H](C)C[C@@H]2CC[C@H](OC(=O)C(C)(CO)CO)C(OC)C2)O1)OC
• InChI: InChI=1S/C51H81NO16.CH4/c1-12-16-30(3)41(63-9)26-36-20-18-34(7)51(62,68-36)46(58)47(59)52-22-15-14-17-37(52)48(60)66-42(27-39(56)31(4)23-33(6)44(57)45(65-11)38(55)13-2)32(5)24-35-19-21-40(43(25-35)64-10)67-49(61)50(8,28-53)29-54;/h12,16,23,31-32,34-37,40-45,53-54,57,62H,1,13-15,17-22,24-29H2,2-11H3;1H4/b30-16+,33-23+;/t31-,32-,34-,35-,36?,37+,40-,41+,42-,43?,44-,45-,51-;/m0./s1
• InChIKey: KKDUGUNNLCKHET-DEJZSSOOSA-N
• XLogP: 5.17
• TPSA: 241.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.24
LogP ≤ 5	5.17
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 [(E,2S,3S,6S,9S,10R)-9-hydroxy-1-[(1S,4S)-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxycyclohexyl]-10-methoxy-2,6,8-trimethyl-5,11-dioxotridec-7-en-3-yl] (2R)-1-[2-[(2S,3S)-2-hydroxy-6-[(2R,3E)-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;methane?

The IUPAC name of [(E,2S,3S,6S,9S,10R)-9-hydroxy-1-[(1S,4S)-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxycyclohexyl]-10-methoxy-2,6,8-trimethyl-5,11-dioxotridec-7-en-3-yl] (2R)-1-[2-[(2S,3S)-2-hydroxy-6-[(2R,3E)-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;methane (CID 131801277) is [(E,2S,3S,6S,9S,10R)-9-hydroxy-1-[(1S,4S)-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxycyclohexyl]-10-methoxy-2,6,8-trimethyl-5,11-dioxotridec-7-en-3-yl] (2R)-1-[2-[(2S,3S)-2-hydroxy-6-[(2R,3E)-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;methane.

What is the SMILES notation for [(E,2S,3S,6S,9S,10R)-9-hydroxy-1-[(1S,4S)-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxycyclohexyl]-10-methoxy-2,6,8-trimethyl-5,11-dioxotridec-7-en-3-yl] (2R)-1-[2-[(2S,3S)-2-hydroxy-6-[(2R,3E)-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;methane?

The canonical SMILES for [(E,2S,3S,6S,9S,10R)-9-hydroxy-1-[(1S,4S)-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxycyclohexyl]-10-methoxy-2,6,8-trimethyl-5,11-dioxotridec-7-en-3-yl] (2R)-1-[2-[(2S,3S)-2-hydroxy-6-[(2R,3E)-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;methane is C.C=C/C=C(\C)[C@@H](CC1CC[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)CC)[C@@H](C)C[C@@H]2CC[C@H](OC(=O)C(C)(CO)CO)C(OC)C2)O1)OC.

What is the InChIKey of [(E,2S,3S,6S,9S,10R)-9-hydroxy-1-[(1S,4S)-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxycyclohexyl]-10-methoxy-2,6,8-trimethyl-5,11-dioxotridec-7-en-3-yl] (2R)-1-[2-[(2S,3S)-2-hydroxy-6-[(2R,3E)-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;methane?

The InChIKey is KKDUGUNNLCKHET-DEJZSSOOSA-N. The full InChI is InChI=1S/C51H81NO16.CH4/c1-12-16-30(3)41(63-9)26-36-20-18-34(7)51(62,68-36)46(58)47(59)52-22-15-14-17-37(52)48(60)66-42(27-39(56)31(4)23-33(6)44(57)45(65-11)38(55)13-2)32(5)24-35-19-21-40(43(25-35)64-10)67-49(61)50(8,28-53)29-54;/h12,16,23,31-32,34-37,40-45,53-54,57,62H,1,13-15,17-22,24-29H2,2-11H3;1H4/b30-16+,33-23+;/t31-,32-,34-,35-,36?,37+,40-,41+,42-,43?,44-,45-,51-;/m0./s1.

What are the key properties of [(E,2S,3S,6S,9S,10R)-9-hydroxy-1-[(1S,4S)-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxycyclohexyl]-10-methoxy-2,6,8-trimethyl-5,11-dioxotridec-7-en-3-yl] (2R)-1-[2-[(2S,3S)-2-hydroxy-6-[(2R,3E)-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;methane?

[(E,2S,3S,6S,9S,10R)-9-hydroxy-1-[(1S,4S)-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxycyclohexyl]-10-methoxy-2,6,8-trimethyl-5,11-dioxotridec-7-en-3-yl] (2R)-1-[2-[(2S,3S)-2-hydroxy-6-[(2R,3E)-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;methane has a molecular weight of 980.24 g/mol, XLogP of 5.17, 26 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,2S,3S,6S,9S,10R)-9-hydroxy-1-[(1S,4S)-4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxycyclohexyl]-10-methoxy-2,6,8-trimethyl-5,11-dioxotridec-7-en-3-yl] (2R)-1-[2-[(2S,3S)-2-hydroxy-6-[(2R,3E)-2-methoxy-3-methylhexa-3,5-dienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;methane is sourced from PubChem (CID 131801277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).