12-[[(3R,6S)-6-[(4aR,6aS,6bS,8aR,9S,10S)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-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)oxan-3-yl]amino]-12-oxododecanoic acid

C62H101N3O21 — CID 177078487

About 12-[[(3R,6S)-6-[(4aR,6aS,6bS,8aR,9S,10S)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-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)oxan-3-yl]amino]-12-oxododecanoic acid

12-[[(3R,6S)-6-[(4aR,6aS,6bS,8aR,9S,10S)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-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)oxan-3-yl]amino]-12-oxododecanoic acid (PubChem CID 177078487) has the molecular formula C62H101N3O21 and a molecular weight of 1224.49 g/mol. Its IUPAC name is 12-[[(3R,6S)-6-[(4aR,6aS,6bS,8aR,9S,10S)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-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)oxan-3-yl]amino]-12-oxododecanoic acid.

Molecular Properties

• Compound Name: 12-[[(3R,6S)-6-[(4aR,6aS,6bS,8aR,9S,10S)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-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)oxan-3-yl]amino]-12-oxododecanoic acid
• PubChem CID: 177078487
• Molecular Formula: C62H101N3O21
• Molecular Weight: 1224.49 g/mol
• Exact Mass: 1223.69
• IUPAC Name: 12-[[(3R,6S)-6-[(4aR,6aS,6bS,8aR,9S,10S)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-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)oxan-3-yl]amino]-12-oxododecanoic acid
• SMILES: CNC(=O)CO/N=C/[C@]1(C)[C@@H]2CC[C@@]3(C)C(CC=C4C5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5OC(CO)[C@H](NC(=O)CCCCCCCCCCC(=O)O)C(O)C5O[C@@H]5OC(C)[C@H](O[C@@H]6OC[C@@H](O)C(O)C6O)C(O)C5O)C(O)C[C@]43C)C2(C)CC[C@@H]1O
• InChI: InChI=1S/C62H101N3O21/c1-33-51(84-53-49(77)46(74)36(67)30-80-53)48(76)50(78)54(82-33)85-52-47(75)45(65-42(70)17-15-13-11-9-10-12-14-16-18-44(72)73)37(29-66)83-55(52)86-56(79)62-26-25-57(2,3)27-35(62)34-19-20-39-58(4)23-22-40(68)59(5,32-64-81-31-43(71)63-8)38(58)21-24-60(39,6)61(34,7)28-41(62)69/h19,32-33,35-41,45-55,66-69,74-78H,9-18,20-31H2,1-8H3,(H,63,71)(H,65,70)(H,72,73)/b64-32+/t33?,35?,36-,37?,38-,39?,40+,41?,45+,46?,47?,48?,49?,50?,51+,52?,53+,54+,55+,58?,59-,60+,61-,62-/m1/s1
• InChIKey: REOHFVOZPXRHIA-MXWFNVADSA-N
• XLogP: 2.62
• TPSA: 371.61 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.49
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[[(3R,6S)-6-[(4aR,6aS,6bS,8aR,9S,10S)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-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)oxan-3-yl]amino]-12-oxododecanoic acid?

The IUPAC name of 12-[[(3R,6S)-6-[(4aR,6aS,6bS,8aR,9S,10S)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-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)oxan-3-yl]amino]-12-oxododecanoic acid (CID 177078487) is 12-[[(3R,6S)-6-[(4aR,6aS,6bS,8aR,9S,10S)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-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)oxan-3-yl]amino]-12-oxododecanoic acid.

What is the SMILES notation for 12-[[(3R,6S)-6-[(4aR,6aS,6bS,8aR,9S,10S)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-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)oxan-3-yl]amino]-12-oxododecanoic acid?

The canonical SMILES for 12-[[(3R,6S)-6-[(4aR,6aS,6bS,8aR,9S,10S)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-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)oxan-3-yl]amino]-12-oxododecanoic acid is CNC(=O)CO/N=C/[C@]1(C)[C@@H]2CC[C@@]3(C)C(CC=C4C5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5OC(CO)[C@H](NC(=O)CCCCCCCCCCC(=O)O)C(O)C5O[C@@H]5OC(C)[C@H](O[C@@H]6OC[C@@H](O)C(O)C6O)C(O)C5O)C(O)C[C@]43C)C2(C)CC[C@@H]1O.

What is the InChIKey of 12-[[(3R,6S)-6-[(4aR,6aS,6bS,8aR,9S,10S)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-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)oxan-3-yl]amino]-12-oxododecanoic acid?

The InChIKey is REOHFVOZPXRHIA-MXWFNVADSA-N. The full InChI is InChI=1S/C62H101N3O21/c1-33-51(84-53-49(77)46(74)36(67)30-80-53)48(76)50(78)54(82-33)85-52-47(75)45(65-42(70)17-15-13-11-9-10-12-14-16-18-44(72)73)37(29-66)83-55(52)86-56(79)62-26-25-57(2,3)27-35(62)34-19-20-39-58(4)23-22-40(68)59(5,32-64-81-31-43(71)63-8)38(58)21-24-60(39,6)61(34,7)28-41(62)69/h19,32-33,35-41,45-55,66-69,74-78H,9-18,20-31H2,1-8H3,(H,63,71)(H,65,70)(H,72,73)/b64-32+/t33?,35?,36-,37?,38-,39?,40+,41?,45+,46?,47?,48?,49?,50?,51+,52?,53+,54+,55+,58?,59-,60+,61-,62-/m1/s1.

What are the key properties of 12-[[(3R,6S)-6-[(4aR,6aS,6bS,8aR,9S,10S)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-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)oxan-3-yl]amino]-12-oxododecanoic acid?

12-[[(3R,6S)-6-[(4aR,6aS,6bS,8aR,9S,10S)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-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)oxan-3-yl]amino]-12-oxododecanoic acid has a molecular weight of 1224.49 g/mol, XLogP of 2.62, 23 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[(3R,6S)-6-[(4aR,6aS,6bS,8aR,9S,10S)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(E)-[2-(methylamino)-2-oxoethoxy]iminomethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-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)oxan-3-yl]amino]-12-oxododecanoic acid is sourced from PubChem (CID 177078487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).