12-[[(2S,3R,6S)-6-[(4aR,5S,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-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-12-oxododecanoic acid

C59H95NO20 — CID 170516643

About 12-[[(2S,3R,6S)-6-[(4aR,5S,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-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-12-oxododecanoic acid

12-[[(2S,3R,6S)-6-[(4aR,5S,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-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-12-oxododecanoic acid (PubChem CID 170516643) has the molecular formula C59H95NO20 and a molecular weight of 1138.40 g/mol. Its IUPAC name is 12-[[(2S,3R,6S)-6-[(4aR,5S,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-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-12-oxododecanoic acid.

Molecular Properties

• Compound Name: 12-[[(2S,3R,6S)-6-[(4aR,5S,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-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-12-oxododecanoic acid
• PubChem CID: 170516643
• Molecular Formula: C59H95NO20
• Molecular Weight: 1138.40 g/mol
• Exact Mass: 1137.64
• IUPAC Name: 12-[[(2S,3R,6S)-6-[(4aR,5S,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-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-12-oxododecanoic acid
• SMILES: C[C@H]1O[C@@H](OC2C(O)[C@@H](NC(=O)CCCCCCCCCCC(=O)O)[C@@H](CO)O[C@H]2OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O)[C@](C)(C=O)[C@@H]5CCC4(C)[C@]2(C)C[C@@H]3O)C(O)C(O)[C@H]1O[C@@H]1OC[C@@H](O)C(O)C1O
• InChI: InChI=1S/C59H95NO20/c1-31-48(78-50-46(72)43(69)34(63)29-75-50)45(71)47(73)51(76-31)79-49-44(70)42(60-40(66)16-14-12-10-8-9-11-13-15-17-41(67)68)35(28-61)77-52(49)80-53(74)59-25-24-54(2,3)26-33(59)32-18-19-37-55(4)22-21-38(64)56(5,30-62)36(55)20-23-57(37,6)58(32,7)27-39(59)65/h18,30-31,33-39,42-52,61,63-65,69-73H,8-17,19-29H2,1-7H3,(H,60,66)(H,67,68)/t31-,33?,34-,35-,36-,37?,38+,39+,42+,43?,44?,45?,46?,47?,48+,49?,50+,51+,52+,55?,56-,57?,58-,59-/m1/s1
• InChIKey: CTNVWGJRCZGKAW-KXGXFCJPSA-N
• XLogP: 3.07
• TPSA: 337.99 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.40
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	11
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 12-[[(2S,3R,6S)-6-[(4aR,5S,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-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-12-oxododecanoic acid?

The IUPAC name of 12-[[(2S,3R,6S)-6-[(4aR,5S,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-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-12-oxododecanoic acid (CID 170516643) is 12-[[(2S,3R,6S)-6-[(4aR,5S,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-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-12-oxododecanoic acid.

What is the SMILES notation for 12-[[(2S,3R,6S)-6-[(4aR,5S,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-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-12-oxododecanoic acid?

The canonical SMILES for 12-[[(2S,3R,6S)-6-[(4aR,5S,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-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-12-oxododecanoic acid is C[C@H]1O[C@@H](OC2C(O)[C@@H](NC(=O)CCCCCCCCCCC(=O)O)[C@@H](CO)O[C@H]2OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O)[C@](C)(C=O)[C@@H]5CCC4(C)[C@]2(C)C[C@@H]3O)C(O)C(O)[C@H]1O[C@@H]1OC[C@@H](O)C(O)C1O.

What is the InChIKey of 12-[[(2S,3R,6S)-6-[(4aR,5S,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-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-12-oxododecanoic acid?

The InChIKey is CTNVWGJRCZGKAW-KXGXFCJPSA-N. The full InChI is InChI=1S/C59H95NO20/c1-31-48(78-50-46(72)43(69)34(63)29-75-50)45(71)47(73)51(76-31)79-49-44(70)42(60-40(66)16-14-12-10-8-9-11-13-15-17-41(67)68)35(28-61)77-52(49)80-53(74)59-25-24-54(2,3)26-33(59)32-18-19-37-55(4)22-21-38(64)56(5,30-62)36(55)20-23-57(37,6)58(32,7)27-39(59)65/h18,30-31,33-39,42-52,61,63-65,69-73H,8-17,19-29H2,1-7H3,(H,60,66)(H,67,68)/t31-,33?,34-,35-,36-,37?,38+,39+,42+,43?,44?,45?,46?,47?,48+,49?,50+,51+,52+,55?,56-,57?,58-,59-/m1/s1.

What are the key properties of 12-[[(2S,3R,6S)-6-[(4aR,5S,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-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-12-oxododecanoic acid?

12-[[(2S,3R,6S)-6-[(4aR,5S,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-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-12-oxododecanoic acid has a molecular weight of 1138.40 g/mol, XLogP of 3.07, 20 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[(2S,3R,6S)-6-[(4aR,5S,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-carbonyl]oxy-5-[(2S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-12-oxododecanoic acid is sourced from PubChem (CID 170516643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).