methyl (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C69H98O14 — CID 89368784

About methyl (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

methyl (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 89368784) has the molecular formula C69H98O14 and a molecular weight of 1151.53 g/mol. Its IUPAC name is methyl (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 89368784
• Molecular Formula: C69H98O14
• Molecular Weight: 1151.53 g/mol
• Exact Mass: 1150.70
• IUPAC Name: methyl (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: COC(=O)[C@]12CCC(C)(C)CC1C1=CCC3C4(C)CC[C@H](O[C@@H]5OC(C(C)=O)[C@@H](C)[C@H](O[C@@H]6OC[C@@H](C)[C@H](C)C6C)C5O[C@@H]5OC(COCc6ccccc6)[C@H](C)[C@H](C)C5OC(=O)c5ccccc5)[C@](C)(C=O)[C@@H]4CC[C@]3(C)[C@]1(C)CC2O
• InChI: InChI=1S/C69H98O14/c1-39-35-77-60(43(5)40(39)2)82-56-44(6)55(45(7)71)81-62(58(56)83-61-57(80-59(73)47-23-19-16-20-24-47)42(4)41(3)50(78-61)37-76-36-46-21-17-15-18-22-46)79-54-28-29-65(10)51(66(54,11)38-70)27-30-67(12)52(65)26-25-48-49-33-64(8,9)31-32-69(49,63(74)75-14)53(72)34-68(48,67)13/h15-25,38-44,49-58,60-62,72H,26-37H2,1-14H3/t39-,40+,41-,42+,43?,44-,49?,50?,51-,52?,53?,54+,55?,56+,57?,58?,60+,61+,62-,65?,66-,67+,68-,69-/m1/s1
• InChIKey: KNXZQVYRHOFIMK-HLDMIQCBSA-N
• XLogP: 11.92
• TPSA: 171.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.53
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 methyl (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of methyl (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 89368784) is methyl (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for methyl (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for methyl (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is COC(=O)[C@]12CCC(C)(C)CC1C1=CCC3C4(C)CC[C@H](O[C@@H]5OC(C(C)=O)[C@@H](C)[C@H](O[C@@H]6OC[C@@H](C)[C@H](C)C6C)C5O[C@@H]5OC(COCc6ccccc6)[C@H](C)[C@H](C)C5OC(=O)c5ccccc5)[C@](C)(C=O)[C@@H]4CC[C@]3(C)[C@]1(C)CC2O.

What is the InChIKey of methyl (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is KNXZQVYRHOFIMK-HLDMIQCBSA-N. The full InChI is InChI=1S/C69H98O14/c1-39-35-77-60(43(5)40(39)2)82-56-44(6)55(45(7)71)81-62(58(56)83-61-57(80-59(73)47-23-19-16-20-24-47)42(4)41(3)50(78-61)37-76-36-46-21-17-15-18-22-46)79-54-28-29-65(10)51(66(54,11)38-70)27-30-67(12)52(65)26-25-48-49-33-64(8,9)31-32-69(49,63(74)75-14)53(72)34-68(48,67)13/h15-25,38-44,49-58,60-62,72H,26-37H2,1-14H3/t39-,40+,41-,42+,43?,44-,49?,50?,51-,52?,53?,54+,55?,56+,57?,58?,60+,61+,62-,65?,66-,67+,68-,69-/m1/s1.

What are the key properties of methyl (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

methyl (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 1151.53 g/mol, XLogP of 11.92, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 89368784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).