[(1S,4aR,6aR,6aR,6bR,8S,8aR,12aR,13R,14aR,14bR)-13-acetyloxy-8-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate

C41H62O11 — CID 102287541

About [(1S,4aR,6aR,6aR,6bR,8S,8aR,12aR,13R,14aR,14bR)-13-acetyloxy-8-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate

[(1S,4aR,6aR,6aR,6bR,8S,8aR,12aR,13R,14aR,14bR)-13-acetyloxy-8-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate (PubChem CID 102287541) has the molecular formula C41H62O11 and a molecular weight of 730.94 g/mol. Its IUPAC name is [(1S,4aR,6aR,6aR,6bR,8S,8aR,12aR,13R,14aR,14bR)-13-acetyloxy-8-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1S,4aR,6aR,6aR,6bR,8S,8aR,12aR,13R,14aR,14bR)-13-acetyloxy-8-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate
• PubChem CID: 102287541
• Molecular Formula: C41H62O11
• Molecular Weight: 730.94 g/mol
• Exact Mass: 730.43
• IUPAC Name: [(1S,4aR,6aR,6aR,6bR,8S,8aR,12aR,13R,14aR,14bR)-13-acetyloxy-8-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate
• SMILES: CC(=O)OC[C@]12CC=C(C)[C@@H](C)[C@@H]1[C@H]1C[C@@H](OC(C)=O)[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4OC(C)=O)C[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C41H62O11/c1-21-11-14-41(20-49-23(3)42)16-15-39(9)26(31(41)22(21)2)17-28(50-24(4)43)35-38(8)13-12-30(46)37(6,7)34(38)29(18-40(35,39)10)52-36-33(51-25(5)44)32(47)27(45)19-48-36/h11,22,26-29,31-36,45,47H,12-20H2,1-10H3/t22-,26-,27-,28-,29+,31-,32+,33-,34+,35-,36+,38+,39-,40-,41-/m1/s1
• InChIKey: ZONUOOVIMBCLSE-KHSUECJLSA-N
• XLogP: 5.32
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.94
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,6aR,6aR,6bR,8S,8aR,12aR,13R,14aR,14bR)-13-acetyloxy-8-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate?

The IUPAC name of [(1S,4aR,6aR,6aR,6bR,8S,8aR,12aR,13R,14aR,14bR)-13-acetyloxy-8-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate (CID 102287541) is [(1S,4aR,6aR,6aR,6bR,8S,8aR,12aR,13R,14aR,14bR)-13-acetyloxy-8-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate.

What is the SMILES notation for [(1S,4aR,6aR,6aR,6bR,8S,8aR,12aR,13R,14aR,14bR)-13-acetyloxy-8-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate?

The canonical SMILES for [(1S,4aR,6aR,6aR,6bR,8S,8aR,12aR,13R,14aR,14bR)-13-acetyloxy-8-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate is CC(=O)OC[C@]12CC=C(C)[C@@H](C)[C@@H]1[C@H]1C[C@@H](OC(C)=O)[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4OC(C)=O)C[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of [(1S,4aR,6aR,6aR,6bR,8S,8aR,12aR,13R,14aR,14bR)-13-acetyloxy-8-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate?

The InChIKey is ZONUOOVIMBCLSE-KHSUECJLSA-N. The full InChI is InChI=1S/C41H62O11/c1-21-11-14-41(20-49-23(3)42)16-15-39(9)26(31(41)22(21)2)17-28(50-24(4)43)35-38(8)13-12-30(46)37(6,7)34(38)29(18-40(35,39)10)52-36-33(51-25(5)44)32(47)27(45)19-48-36/h11,22,26-29,31-36,45,47H,12-20H2,1-10H3/t22-,26-,27-,28-,29+,31-,32+,33-,34+,35-,36+,38+,39-,40-,41-/m1/s1.

What are the key properties of [(1S,4aR,6aR,6aR,6bR,8S,8aR,12aR,13R,14aR,14bR)-13-acetyloxy-8-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate?

[(1S,4aR,6aR,6aR,6bR,8S,8aR,12aR,13R,14aR,14bR)-13-acetyloxy-8-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate has a molecular weight of 730.94 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4aR,6aR,6aR,6bR,8S,8aR,12aR,13R,14aR,14bR)-13-acetyloxy-8-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydropicen-4a-yl]methyl acetate is sourced from PubChem (CID 102287541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).