[(4aS,6aS,6bR,12aR)-6-acetyloxy-4,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] acetate

C34H54O8 — CID 163339362

About [(4aS,6aS,6bR,12aR)-6-acetyloxy-4,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] acetate

[(4aS,6aS,6bR,12aR)-6-acetyloxy-4,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] acetate (PubChem CID 163339362) has the molecular formula C34H54O8 and a molecular weight of 590.80 g/mol. Its IUPAC name is [(4aS,6aS,6bR,12aR)-6-acetyloxy-4,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] acetate.

Molecular Properties

• Compound Name: [(4aS,6aS,6bR,12aR)-6-acetyloxy-4,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] acetate
• PubChem CID: 163339362
• Molecular Formula: C34H54O8
• Molecular Weight: 590.80 g/mol
• Exact Mass: 590.38
• IUPAC Name: [(4aS,6aS,6bR,12aR)-6-acetyloxy-4,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] acetate
• SMILES: CC(=O)OC1C(O)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CCC(O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C(OC(C)=O)C2O
• InChI: InChI=1S/C34H54O8/c1-18(36)41-27-25(39)34(17-35)21(16-29(27,3)4)20-10-11-23-31(7)14-13-24(38)30(5,6)22(31)12-15-32(23,8)33(20,9)28(26(34)40)42-19(2)37/h10,21-28,35,38-40H,11-17H2,1-9H3/t21?,22?,23?,24?,25?,26?,27?,28?,31-,32+,33-,34+/m0/s1
• InChIKey: PBCUPVVZMHBBAY-HQSVBMSVSA-N
• XLogP: 4.17
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.80
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4aS,6aS,6bR,12aR)-6-acetyloxy-4,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] acetate (CID 163339362) is [(4aS,6aS,6bR,12aR)-6-acetyloxy-4,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] acetate.

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

The canonical SMILES for [(4aS,6aS,6bR,12aR)-6-acetyloxy-4,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] acetate is CC(=O)OC1C(O)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CCC(O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C(OC(C)=O)C2O.

What is the InChIKey of [(4aS,6aS,6bR,12aR)-6-acetyloxy-4,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] acetate?

The InChIKey is PBCUPVVZMHBBAY-HQSVBMSVSA-N. The full InChI is InChI=1S/C34H54O8/c1-18(36)41-27-25(39)34(17-35)21(16-29(27,3)4)20-10-11-23-31(7)14-13-24(38)30(5,6)22(31)12-15-32(23,8)33(20,9)28(26(34)40)42-19(2)37/h10,21-28,35,38-40H,11-17H2,1-9H3/t21?,22?,23?,24?,25?,26?,27?,28?,31-,32+,33-,34+/m0/s1.

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

[(4aS,6aS,6bR,12aR)-6-acetyloxy-4,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] acetate has a molecular weight of 590.80 g/mol, XLogP of 4.17, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6aS,6bR,12aR)-6-acetyloxy-4,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] acetate is sourced from PubChem (CID 163339362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).