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

C36H56N2O4 — CID 11548757

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

[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-4-(piperazine-1-carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate (PubChem CID 11548757) has the molecular formula C36H56N2O4 and a molecular weight of 580.85 g/mol. Its IUPAC name is [(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-4-(piperazine-1-carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-4-(piperazine-1-carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
• PubChem CID: 11548757
• Molecular Formula: C36H56N2O4
• Molecular Weight: 580.85 g/mol
• Exact Mass: 580.42
• IUPAC Name: [(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-4-(piperazine-1-carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](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)[C@@]1(C)C(=O)N1CCNCC1
• InChI: InChI=1S/C36H56N2O4/c1-22-9-12-32(4)15-16-34(6)25(29(32)23(22)2)21-26(40)30-33(5)13-11-28(42-24(3)39)36(8,27(33)10-14-35(30,34)7)31(41)38-19-17-37-18-20-38/h21-23,27-30,37H,9-20H2,1-8H3/t22-,23+,27-,28-,29+,30-,32-,33+,34-,35-,36-/m1/s1
• InChIKey: SZYRPYKICPTEKS-BNWOMLOISA-N
• XLogP: 6.19
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.85
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-4-(piperazine-1-carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate (CID 11548757) is [(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-4-(piperazine-1-carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate.

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

The canonical SMILES for [(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-4-(piperazine-1-carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](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)[C@@]1(C)C(=O)N1CCNCC1.

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

The InChIKey is SZYRPYKICPTEKS-BNWOMLOISA-N. The full InChI is InChI=1S/C36H56N2O4/c1-22-9-12-32(4)15-16-34(6)25(29(32)23(22)2)21-26(40)30-33(5)13-11-28(42-24(3)39)36(8,27(33)10-14-35(30,34)7)31(41)38-19-17-37-18-20-38/h21-23,27-30,37H,9-20H2,1-8H3/t22-,23+,27-,28-,29+,30-,32-,33+,34-,35-,36-/m1/s1.

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

[(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-4-(piperazine-1-carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate has a molecular weight of 580.85 g/mol, XLogP of 6.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-4-(piperazine-1-carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate is sourced from PubChem (CID 11548757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).