N-[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-12-oxotridecanamide;methyl (4aR,6aS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C62H103NO19 — CID 165073272

About N-[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-12-oxotridecanamide;methyl (4aR,6aS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

N-[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-12-oxotridecanamide;methyl (4aR,6aS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 165073272) has the molecular formula C62H103NO19 and a molecular weight of 1166.49 g/mol. Its IUPAC name is N-[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-12-oxotridecanamide;methyl (4aR,6aS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: N-[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-12-oxotridecanamide;methyl (4aR,6aS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 165073272
• Molecular Formula: C62H103NO19
• Molecular Weight: 1166.49 g/mol
• Exact Mass: 1165.71
• IUPAC Name: N-[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-12-oxotridecanamide;methyl (4aR,6aS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC(=O)CCCCCCCCCCC(=O)N[C@H]1C(CO)O[C@@H](C)C(O[C@@H]2OC(C)[C@H](O[C@@H]3OC[C@@H](O)C(O)C3O)C(O)C2O)C1O.COC(=O)[C@]12CCC(C)(C)CC1C1=CCC3C4(C)CC[C@H](O)[C@](C)(C=O)[C@@H]4CCC3(C)[C@]1(C)CC2O
• InChI: InChI=1S/C31H55NO14.C31H48O5/c1-16(34)12-10-8-6-4-5-7-9-11-13-21(36)32-22-20(14-33)43-17(2)28(24(22)38)46-31-27(41)25(39)29(18(3)44-31)45-30-26(40)23(37)19(35)15-42-30;1-26(2)14-15-31(25(35)36-7)20(16-26)19-8-9-22-27(3)12-11-23(33)28(4,18-32)21(27)10-13-29(22,5)30(19,6)17-24(31)34/h17-20,22-31,33,35,37-41H,4-15H2,1-3H3,(H,32,36);8,18,20-24,33-34H,9-17H2,1-7H3/t17-,18?,19+,20?,22-,23?,24?,25?,26?,27?,28?,29-,30-,31-;20?,21-,22?,23+,24?,27?,28-,29?,30-,31-/m01/s1
• InChIKey: TWPNAIMVSNFBIB-CCUGFGFMSA-N
• XLogP: 4.25
• TPSA: 317.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.49
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-12-oxotridecanamide;methyl (4aR,6aS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of N-[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-12-oxotridecanamide;methyl (4aR,6aS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 165073272) is N-[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-12-oxotridecanamide;methyl (4aR,6aS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for N-[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-12-oxotridecanamide;methyl (4aR,6aS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for N-[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-12-oxotridecanamide;methyl (4aR,6aS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC(=O)CCCCCCCCCCC(=O)N[C@H]1C(CO)O[C@@H](C)C(O[C@@H]2OC(C)[C@H](O[C@@H]3OC[C@@H](O)C(O)C3O)C(O)C2O)C1O.COC(=O)[C@]12CCC(C)(C)CC1C1=CCC3C4(C)CC[C@H](O)[C@](C)(C=O)[C@@H]4CCC3(C)[C@]1(C)CC2O.

What is the InChIKey of N-[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-12-oxotridecanamide;methyl (4aR,6aS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is TWPNAIMVSNFBIB-CCUGFGFMSA-N. The full InChI is InChI=1S/C31H55NO14.C31H48O5/c1-16(34)12-10-8-6-4-5-7-9-11-13-21(36)32-22-20(14-33)43-17(2)28(24(22)38)46-31-27(41)25(39)29(18(3)44-31)45-30-26(40)23(37)19(35)15-42-30;1-26(2)14-15-31(25(35)36-7)20(16-26)19-8-9-22-27(3)12-11-23(33)28(4,18-32)21(27)10-13-29(22,5)30(19,6)17-24(31)34/h17-20,22-31,33,35,37-41H,4-15H2,1-3H3,(H,32,36);8,18,20-24,33-34H,9-17H2,1-7H3/t17-,18?,19+,20?,22-,23?,24?,25?,26?,27?,28?,29-,30-,31-;20?,21-,22?,23+,24?,27?,28-,29?,30-,31-/m01/s1.

What are the key properties of N-[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-12-oxotridecanamide;methyl (4aR,6aS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

N-[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-12-oxotridecanamide;methyl (4aR,6aS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 1166.49 g/mol, XLogP of 4.25, 19 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]-12-oxotridecanamide;methyl (4aR,6aS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 165073272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).