(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(3E,5E,7E,9S,11R,13R,14R,15E,17R,21S)-14-hydroxy-13-methoxy-22-[(1S,3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol

C51H83NO12 — CID 167459433

About (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(3E,5E,7E,9S,11R,13R,14R,15E,17R,21S)-14-hydroxy-13-methoxy-22-[(1S,3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol

(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(3E,5E,7E,9S,11R,13R,14R,15E,17R,21S)-14-hydroxy-13-methoxy-22-[(1S,3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol (PubChem CID 167459433) has the molecular formula C51H83NO12 and a molecular weight of 902.22 g/mol. Its IUPAC name is (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(3E,5E,7E,9S,11R,13R,14R,15E,17R,21S)-14-hydroxy-13-methoxy-22-[(1S,3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol.

Molecular Properties

• Compound Name: (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(3E,5E,7E,9S,11R,13R,14R,15E,17R,21S)-14-hydroxy-13-methoxy-22-[(1S,3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol
• PubChem CID: 167459433
• Molecular Formula: C51H83NO12
• Molecular Weight: 902.22 g/mol
• Exact Mass: 901.59
• IUPAC Name: (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(3E,5E,7E,9S,11R,13R,14R,15E,17R,21S)-14-hydroxy-13-methoxy-22-[(1S,3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol
• SMILES: CO.CO[C@H]1CCC[C@@H](C[C@@H](C)CCC(=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/C=C(\C)CC[C@@H]2CC[C@@H](C)[C@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O)O2)C1
• InChI: InChI=1S/C50H79NO11.CH4O/c1-32(21-24-40-25-23-38(7)50(59,62-40)47(55)48(56)51-27-14-13-20-42(51)49(57)58)16-11-10-12-17-33(2)28-36(5)44(53)46(61-9)45(54)37(6)30-35(4)43(52)26-22-34(3)29-39-18-15-19-41(31-39)60-8;1-2/h10-12,16-17,30,33-36,38-42,45-46,54,59H,13-15,18-29,31H2,1-9H3,(H,57,58);2H,1H3/b11-10+,17-12+,32-16+,37-30+;/t33-,34+,35-,36-,38-,39+,40-,41+,42+,45-,46+,50-;/m1./s1
• InChIKey: KUHAFXNVGWJNAH-PUISHQENSA-N
• XLogP: 7.74
• TPSA: 197.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.22
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[(3E,5E,7E,9S,11R,13R,14R,15E,17R,21S)-14-hydroxy-13-methoxy-22-[(1S,3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol?

The IUPAC name of (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(3E,5E,7E,9S,11R,13R,14R,15E,17R,21S)-14-hydroxy-13-methoxy-22-[(1S,3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol (CID 167459433) is (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(3E,5E,7E,9S,11R,13R,14R,15E,17R,21S)-14-hydroxy-13-methoxy-22-[(1S,3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol.

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

The canonical SMILES for (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(3E,5E,7E,9S,11R,13R,14R,15E,17R,21S)-14-hydroxy-13-methoxy-22-[(1S,3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol is CO.CO[C@H]1CCC[C@@H](C[C@@H](C)CCC(=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/C=C(\C)CC[C@@H]2CC[C@@H](C)[C@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O)O2)C1.

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

The InChIKey is KUHAFXNVGWJNAH-PUISHQENSA-N. The full InChI is InChI=1S/C50H79NO11.CH4O/c1-32(21-24-40-25-23-38(7)50(59,62-40)47(55)48(56)51-27-14-13-20-42(51)49(57)58)16-11-10-12-17-33(2)28-36(5)44(53)46(61-9)45(54)37(6)30-35(4)43(52)26-22-34(3)29-39-18-15-19-41(31-39)60-8;1-2/h10-12,16-17,30,33-36,38-42,45-46,54,59H,13-15,18-29,31H2,1-9H3,(H,57,58);2H,1H3/b11-10+,17-12+,32-16+,37-30+;/t33-,34+,35-,36-,38-,39+,40-,41+,42+,45-,46+,50-;/m1./s1.

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

(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(3E,5E,7E,9S,11R,13R,14R,15E,17R,21S)-14-hydroxy-13-methoxy-22-[(1S,3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol has a molecular weight of 902.22 g/mol, XLogP of 7.74, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(3E,5E,7E,9S,11R,13R,14R,15E,17R,21S)-14-hydroxy-13-methoxy-22-[(1S,3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol is sourced from PubChem (CID 167459433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).