[(2R,3R,4S,5S,6S)-6-[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-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]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C47H70N4O11 — CID 155531350

About [(2R,3R,4S,5S,6S)-6-[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-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]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-6-[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-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]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 155531350) has the molecular formula C47H70N4O11 and a molecular weight of 867.09 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-6-[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-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]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-6-[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-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]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 155531350
• Molecular Formula: C47H70N4O11
• Molecular Weight: 867.09 g/mol
• Exact Mass: 866.50
• IUPAC Name: [(2R,3R,4S,5S,6S)-6-[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-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]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](n2cc(CNC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)nn2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C47H70N4O11/c1-26(52)58-25-33-37(59-27(2)53)38(60-28(3)54)39(61-29(4)55)40(62-33)51-24-30(49-50-51)23-48-41(57)47-20-18-42(5,6)22-32(47)31-12-13-35-44(9)16-15-36(56)43(7,8)34(44)14-17-46(35,11)45(31,10)19-21-47/h12,24,32-40,56H,13-23,25H2,1-11H3,(H,48,57)/t32-,33+,34-,35+,36-,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1
• InChIKey: YPKPSTGODVKXLS-NVYLZDATSA-N
• XLogP: 6.31
• TPSA: 194.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.09
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 [(2R,3R,4S,5S,6S)-6-[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-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]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5S,6S)-6-[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-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]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 155531350) is [(2R,3R,4S,5S,6S)-6-[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-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]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5S,6S)-6-[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-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]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5S,6S)-6-[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-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]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](n2cc(CNC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)nn2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5S,6S)-6-[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-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]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is YPKPSTGODVKXLS-NVYLZDATSA-N. The full InChI is InChI=1S/C47H70N4O11/c1-26(52)58-25-33-37(59-27(2)53)38(60-28(3)54)39(61-29(4)55)40(62-33)51-24-30(49-50-51)23-48-41(57)47-20-18-42(5,6)22-32(47)31-12-13-35-44(9)16-15-36(56)43(7,8)34(44)14-17-46(35,11)45(31,10)19-21-47/h12,24,32-40,56H,13-23,25H2,1-11H3,(H,48,57)/t32-,33+,34-,35+,36-,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1.

What are the key properties of [(2R,3R,4S,5S,6S)-6-[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-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]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5S,6S)-6-[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-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]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 867.09 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-6-[4-[[[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-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]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 155531350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).