[(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11,17-trioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(E,2S)-2-methoxy-3-methyl-5-oxopent-3-enyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate

C53H83NO16 — CID 10306827

About [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11,17-trioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(E,2S)-2-methoxy-3-methyl-5-oxopent-3-enyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate

[(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11,17-trioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(E,2S)-2-methoxy-3-methyl-5-oxopent-3-enyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 10306827) has the molecular formula C53H83NO16 and a molecular weight of 990.24 g/mol. Its IUPAC name is [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11,17-trioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(E,2S)-2-methoxy-3-methyl-5-oxopent-3-enyl]-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-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11,17-trioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(E,2S)-2-methoxy-3-methyl-5-oxopent-3-enyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
• PubChem CID: 10306827
• Molecular Formula: C53H83NO16
• Molecular Weight: 990.24 g/mol
• Exact Mass: 989.57
• IUPAC Name: [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11,17-trioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(E,2S)-2-methoxy-3-methyl-5-oxopent-3-enyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
• SMILES: CO[C@@H](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=O)[C@H](C)C[C@H]2CC[C@@H](OCCO)[C@H](OC)C2)O1)/C(C)=C/C=O
• InChI: InChI=1S/C53H83NO16/c1-32(14-13-22-55)26-36(5)47(59)49(67-10)48(60)37(6)27-34(3)42(58)31-45(35(4)28-39-17-19-43(68-25-24-57)46(29-39)66-9)69-52(63)41-15-11-12-21-54(41)51(62)50(61)53(64)38(7)16-18-40(70-53)30-44(65-8)33(2)20-23-56/h13-14,20,22-23,27,32,34-36,38-41,43-46,48-49,57,60,64H,11-12,15-19,21,24-26,28-31H2,1-10H3/b14-13+,33-20+,37-27+/t32-,34-,35-,36-,38-,39-,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1
• InChIKey: TUNFUGHEOKGFME-SQIADDSASA-N
• XLogP: 5.03
• TPSA: 238.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.24
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11,17-trioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(E,2S)-2-methoxy-3-methyl-5-oxopent-3-enyl]-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-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11,17-trioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(E,2S)-2-methoxy-3-methyl-5-oxopent-3-enyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate (CID 10306827) is [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11,17-trioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(E,2S)-2-methoxy-3-methyl-5-oxopent-3-enyl]-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-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11,17-trioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(E,2S)-2-methoxy-3-methyl-5-oxopent-3-enyl]-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-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11,17-trioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(E,2S)-2-methoxy-3-methyl-5-oxopent-3-enyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate is CO[C@@H](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=O)[C@H](C)C[C@H]2CC[C@@H](OCCO)[C@H](OC)C2)O1)/C(C)=C/C=O.

What is the InChIKey of [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11,17-trioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(E,2S)-2-methoxy-3-methyl-5-oxopent-3-enyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?

The InChIKey is TUNFUGHEOKGFME-SQIADDSASA-N. The full InChI is InChI=1S/C53H83NO16/c1-32(14-13-22-55)26-36(5)47(59)49(67-10)48(60)37(6)27-34(3)42(58)31-45(35(4)28-39-17-19-43(68-25-24-57)46(29-39)66-9)69-52(63)41-15-11-12-21-54(41)51(62)50(61)53(64)38(7)16-18-40(70-53)30-44(65-8)33(2)20-23-56/h13-14,20,22-23,27,32,34-36,38-41,43-46,48-49,57,60,64H,11-12,15-19,21,24-26,28-31H2,1-10H3/b14-13+,33-20+,37-27+/t32-,34-,35-,36-,38-,39-,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1.

What are the key properties of [(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11,17-trioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(E,2S)-2-methoxy-3-methyl-5-oxopent-3-enyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?

[(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11,17-trioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(E,2S)-2-methoxy-3-methyl-5-oxopent-3-enyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 990.24 g/mol, XLogP of 5.03, 29 rotatable bonds, 3 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-[(1R,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11,17-trioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(E,2S)-2-methoxy-3-methyl-5-oxopent-3-enyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 10306827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).