[(6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4-amino-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate

C31H49NO3 — CID 66725486

About [(6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4-amino-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate

[(6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4-amino-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate (PubChem CID 66725486) has the molecular formula C31H49NO3 and a molecular weight of 483.74 g/mol. Its IUPAC name is [(6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4-amino-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate.

Molecular Properties

• Compound Name: [(6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4-amino-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
• PubChem CID: 66725486
• Molecular Formula: C31H49NO3
• Molecular Weight: 483.74 g/mol
• Exact Mass: 483.37
• IUPAC Name: [(6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4-amino-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
• SMILES: CC(=O)OC1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)C1(C)N
• InChI: InChI=1S/C31H49NO3/c1-18-9-12-27(4)15-16-29(6)21(25(27)19(18)2)17-22(34)26-28(5)13-11-24(35-20(3)33)31(8,32)23(28)10-14-30(26,29)7/h17-19,23-26H,9-16,32H2,1-8H3/t18-,19+,23?,24?,25+,26-,27-,28+,29-,30-,31?/m1/s1
• InChIKey: SKGLXMIAUFVHTH-ONBZYCSHSA-N
• XLogP: 6.47
• TPSA: 69.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.74
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4-amino-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate (CID 66725486) is [(6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4-amino-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate.

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

The canonical SMILES for [(6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4-amino-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate is CC(=O)OC1CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)C1(C)N.

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

The InChIKey is SKGLXMIAUFVHTH-ONBZYCSHSA-N. The full InChI is InChI=1S/C31H49NO3/c1-18-9-12-27(4)15-16-29(6)21(25(27)19(18)2)17-22(34)26-28(5)13-11-24(35-20(3)33)31(8,32)23(28)10-14-30(26,29)7/h17-19,23-26H,9-16,32H2,1-8H3/t18-,19+,23?,24?,25+,26-,27-,28+,29-,30-,31?/m1/s1.

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

[(6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4-amino-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate has a molecular weight of 483.74 g/mol, XLogP of 6.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4-amino-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate is sourced from PubChem (CID 66725486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).