[(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(acetyloxymethyl)-3,5,6,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (2S)-2-acetyloxy-2-methylbutanoate

C39H62O10 — CID 162920430

About [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(acetyloxymethyl)-3,5,6,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (2S)-2-acetyloxy-2-methylbutanoate

[(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(acetyloxymethyl)-3,5,6,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (2S)-2-acetyloxy-2-methylbutanoate (PubChem CID 162920430) has the molecular formula C39H62O10 and a molecular weight of 690.91 g/mol. Its IUPAC name is [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(acetyloxymethyl)-3,5,6,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (2S)-2-acetyloxy-2-methylbutanoate.

Molecular Properties

• Compound Name: [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(acetyloxymethyl)-3,5,6,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (2S)-2-acetyloxy-2-methylbutanoate
• PubChem CID: 162920430
• Molecular Formula: C39H62O10
• Molecular Weight: 690.91 g/mol
• Exact Mass: 690.43
• IUPAC Name: [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(acetyloxymethyl)-3,5,6,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (2S)-2-acetyloxy-2-methylbutanoate
• SMILES: CC[C@](C)(OC(C)=O)C(=O)O[C@H]1[C@H](O)C(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@]21COC(C)=O
• InChI: InChI=1S/C39H62O10/c1-12-37(10,49-22(3)41)32(46)48-31-30(45)33(4,5)19-24-23-13-14-26-35(8)17-16-27(42)34(6,7)25(35)15-18-36(26,9)38(23,11)28(43)29(44)39(24,31)20-47-21(2)40/h13,24-31,42-45H,12,14-20H2,1-11H3/t24-,25-,26+,27-,28-,29+,30-,31-,35-,36+,37-,38-,39-/m0/s1
• InChIKey: KKNYFEWQONBAFX-LNQAISJCSA-N
• XLogP: 4.88
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.91
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(acetyloxymethyl)-3,5,6,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (2S)-2-acetyloxy-2-methylbutanoate?

The IUPAC name of [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(acetyloxymethyl)-3,5,6,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (2S)-2-acetyloxy-2-methylbutanoate (CID 162920430) is [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(acetyloxymethyl)-3,5,6,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (2S)-2-acetyloxy-2-methylbutanoate.

What is the SMILES notation for [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(acetyloxymethyl)-3,5,6,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (2S)-2-acetyloxy-2-methylbutanoate?

The canonical SMILES for [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(acetyloxymethyl)-3,5,6,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (2S)-2-acetyloxy-2-methylbutanoate is CC[C@](C)(OC(C)=O)C(=O)O[C@H]1[C@H](O)C(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@]21COC(C)=O.

What is the InChIKey of [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(acetyloxymethyl)-3,5,6,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (2S)-2-acetyloxy-2-methylbutanoate?

The InChIKey is KKNYFEWQONBAFX-LNQAISJCSA-N. The full InChI is InChI=1S/C39H62O10/c1-12-37(10,49-22(3)41)32(46)48-31-30(45)33(4,5)19-24-23-13-14-26-35(8)17-16-27(42)34(6,7)25(35)15-18-36(26,9)38(23,11)28(43)29(44)39(24,31)20-47-21(2)40/h13,24-31,42-45H,12,14-20H2,1-11H3/t24-,25-,26+,27-,28-,29+,30-,31-,35-,36+,37-,38-,39-/m0/s1.

What are the key properties of [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(acetyloxymethyl)-3,5,6,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (2S)-2-acetyloxy-2-methylbutanoate?

[(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(acetyloxymethyl)-3,5,6,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (2S)-2-acetyloxy-2-methylbutanoate has a molecular weight of 690.91 g/mol, XLogP of 4.88, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(acetyloxymethyl)-3,5,6,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (2S)-2-acetyloxy-2-methylbutanoate is sourced from PubChem (CID 162920430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).