(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,20S,21R)-14-hydroxy-2,13-dimethoxy-22-[(1S,3R,4R)-3-methoxy-4-(methylsulfonylcarbamoyloxy)cyclohexyl]-3,9,11,15,17,20,21-heptamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid

C54H86N2O16S — CID 89143559

About (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,20S,21R)-14-hydroxy-2,13-dimethoxy-22-[(1S,3R,4R)-3-methoxy-4-(methylsulfonylcarbamoyloxy)cyclohexyl]-3,9,11,15,17,20,21-heptamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid

(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,20S,21R)-14-hydroxy-2,13-dimethoxy-22-[(1S,3R,4R)-3-methoxy-4-(methylsulfonylcarbamoyloxy)cyclohexyl]-3,9,11,15,17,20,21-heptamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid (PubChem CID 89143559) has the molecular formula C54H86N2O16S and a molecular weight of 1051.35 g/mol. Its IUPAC name is (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,20S,21R)-14-hydroxy-2,13-dimethoxy-22-[(1S,3R,4R)-3-methoxy-4-(methylsulfonylcarbamoyloxy)cyclohexyl]-3,9,11,15,17,20,21-heptamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,20S,21R)-14-hydroxy-2,13-dimethoxy-22-[(1S,3R,4R)-3-methoxy-4-(methylsulfonylcarbamoyloxy)cyclohexyl]-3,9,11,15,17,20,21-heptamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
• PubChem CID: 89143559
• Molecular Formula: C54H86N2O16S
• Molecular Weight: 1051.35 g/mol
• Exact Mass: 1050.57
• IUPAC Name: (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,20S,21R)-14-hydroxy-2,13-dimethoxy-22-[(1S,3R,4R)-3-methoxy-4-(methylsulfonylcarbamoyloxy)cyclohexyl]-3,9,11,15,17,20,21-heptamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
• SMILES: CO[C@@H](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O)O1)/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)C[C@H](C)[C@H](C)C[C@@H]1CC[C@@H](OC(=O)NS(C)(=O)=O)[C@H](OC)C1
• InChI: InChI=1S/C54H86N2O16S/c1-32(18-14-13-15-19-33(2)45(68-9)31-41-23-21-39(8)54(65,72-41)50(60)51(61)56-25-17-16-20-42(56)52(62)63)26-37(6)47(58)49(70-11)48(59)38(7)27-36(5)43(57)29-35(4)34(3)28-40-22-24-44(46(30-40)69-10)71-53(64)55-73(12,66)67/h13-15,18-19,27,32,34-37,39-42,44-46,48-49,59,65H,16-17,20-26,28-31H2,1-12H3,(H,55,64)(H,62,63)/b15-13+,18-14+,33-19+,38-27+/t32-,34-,35+,36-,37-,39-,40+,41+,42+,44-,45+,46-,48-,49+,54-/m1/s1
• InChIKey: HDNXZMHQMMOFMN-UPZDWJBQSA-N
• XLogP: 6.67
• TPSA: 258.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.35
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,20S,21R)-14-hydroxy-2,13-dimethoxy-22-[(1S,3R,4R)-3-methoxy-4-(methylsulfonylcarbamoyloxy)cyclohexyl]-3,9,11,15,17,20,21-heptamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,20S,21R)-14-hydroxy-2,13-dimethoxy-22-[(1S,3R,4R)-3-methoxy-4-(methylsulfonylcarbamoyloxy)cyclohexyl]-3,9,11,15,17,20,21-heptamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid (CID 89143559) is (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,20S,21R)-14-hydroxy-2,13-dimethoxy-22-[(1S,3R,4R)-3-methoxy-4-(methylsulfonylcarbamoyloxy)cyclohexyl]-3,9,11,15,17,20,21-heptamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,20S,21R)-14-hydroxy-2,13-dimethoxy-22-[(1S,3R,4R)-3-methoxy-4-(methylsulfonylcarbamoyloxy)cyclohexyl]-3,9,11,15,17,20,21-heptamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,20S,21R)-14-hydroxy-2,13-dimethoxy-22-[(1S,3R,4R)-3-methoxy-4-(methylsulfonylcarbamoyloxy)cyclohexyl]-3,9,11,15,17,20,21-heptamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid is CO[C@@H](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O)O1)/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)C[C@H](C)[C@H](C)C[C@@H]1CC[C@@H](OC(=O)NS(C)(=O)=O)[C@H](OC)C1.

What is the InChIKey of (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,20S,21R)-14-hydroxy-2,13-dimethoxy-22-[(1S,3R,4R)-3-methoxy-4-(methylsulfonylcarbamoyloxy)cyclohexyl]-3,9,11,15,17,20,21-heptamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid?

The InChIKey is HDNXZMHQMMOFMN-UPZDWJBQSA-N. The full InChI is InChI=1S/C54H86N2O16S/c1-32(18-14-13-15-19-33(2)45(68-9)31-41-23-21-39(8)54(65,72-41)50(60)51(61)56-25-17-16-20-42(56)52(62)63)26-37(6)47(58)49(70-11)48(59)38(7)27-36(5)43(57)29-35(4)34(3)28-40-22-24-44(46(30-40)69-10)71-53(64)55-73(12,66)67/h13-15,18-19,27,32,34-37,39-42,44-46,48-49,59,65H,16-17,20-26,28-31H2,1-12H3,(H,55,64)(H,62,63)/b15-13+,18-14+,33-19+,38-27+/t32-,34-,35+,36-,37-,39-,40+,41+,42+,44-,45+,46-,48-,49+,54-/m1/s1.

What are the key properties of (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,20S,21R)-14-hydroxy-2,13-dimethoxy-22-[(1S,3R,4R)-3-methoxy-4-(methylsulfonylcarbamoyloxy)cyclohexyl]-3,9,11,15,17,20,21-heptamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid?

(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,20S,21R)-14-hydroxy-2,13-dimethoxy-22-[(1S,3R,4R)-3-methoxy-4-(methylsulfonylcarbamoyloxy)cyclohexyl]-3,9,11,15,17,20,21-heptamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid has a molecular weight of 1051.35 g/mol, XLogP of 6.67, 27 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,20S,21R)-14-hydroxy-2,13-dimethoxy-22-[(1S,3R,4R)-3-methoxy-4-(methylsulfonylcarbamoyloxy)cyclohexyl]-3,9,11,15,17,20,21-heptamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 89143559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).