[(2S,3S,4R,5S,6S)-6-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C59H86N4O20 — CID 86574157

About [(2S,3S,4R,5S,6S)-6-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2S,3S,4R,5S,6S)-6-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 86574157) has the molecular formula C59H86N4O20 and a molecular weight of 1171.34 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-6-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5S,6S)-6-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 86574157
• Molecular Formula: C59H86N4O20
• Molecular Weight: 1171.34 g/mol
• Exact Mass: 1170.58
• IUPAC Name: [(2S,3S,4R,5S,6S)-6-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](n2cc(CNC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)CC[C@H](O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)nn2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C59H86N4O20/c1-29(64)74-27-39-46(83-52-50(80-35(7)70)48(78-33(5)68)45(76-31(3)66)40(82-52)28-75-30(2)65)47(77-32(4)67)49(79-34(6)69)51(81-39)63-26-36(61-62-63)25-60-53(73)59-22-21-54(8,9)23-38(59)37-15-16-42-56(12)19-18-43(71)55(10,11)41(56)17-20-57(42,13)58(37,14)24-44(59)72/h15,26,38-52,71-72H,16-25,27-28H2,1-14H3,(H,60,73)/t38?,39-,40-,41?,42?,43-,44+,45-,46-,47+,48+,49-,50-,51-,52-,56-,57+,58+,59+/m0/s1
• InChIKey: WBSBCYXFCKKKEN-BQEKVUFCSA-N
• XLogP: 4.82
• TPSA: 312.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1171.34
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-6-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4R,5S,6S)-6-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 86574157) is [(2S,3S,4R,5S,6S)-6-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3S,4R,5S,6S)-6-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3S,4R,5S,6S)-6-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](n2cc(CNC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)CC[C@H](O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)nn2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4R,5S,6S)-6-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is WBSBCYXFCKKKEN-BQEKVUFCSA-N. The full InChI is InChI=1S/C59H86N4O20/c1-29(64)74-27-39-46(83-52-50(80-35(7)70)48(78-33(5)68)45(76-31(3)66)40(82-52)28-75-30(2)65)47(77-32(4)67)49(79-34(6)69)51(81-39)63-26-36(61-62-63)25-60-53(73)59-22-21-54(8,9)23-38(59)37-15-16-42-56(12)19-18-43(71)55(10,11)41(56)17-20-57(42,13)58(37,14)24-44(59)72/h15,26,38-52,71-72H,16-25,27-28H2,1-14H3,(H,60,73)/t38?,39-,40-,41?,42?,43-,44+,45-,46-,47+,48+,49-,50-,51-,52-,56-,57+,58+,59+/m0/s1.

What are the key properties of [(2S,3S,4R,5S,6S)-6-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

[(2S,3S,4R,5S,6S)-6-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1171.34 g/mol, XLogP of 4.82, 15 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5S,6S)-6-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 86574157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).