[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[4-(phenylcarbamothioyl)piperazine-1-carbonyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate

C43H63N3O3S — CID 118735040

About [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[4-(phenylcarbamothioyl)piperazine-1-carbonyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate

[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[4-(phenylcarbamothioyl)piperazine-1-carbonyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate (PubChem CID 118735040) has the molecular formula C43H63N3O3S and a molecular weight of 702.06 g/mol. Its IUPAC name is [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[4-(phenylcarbamothioyl)piperazine-1-carbonyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[4-(phenylcarbamothioyl)piperazine-1-carbonyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
• PubChem CID: 118735040
• Molecular Formula: C43H63N3O3S
• Molecular Weight: 702.06 g/mol
• Exact Mass: 701.46
• IUPAC Name: [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[4-(phenylcarbamothioyl)piperazine-1-carbonyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)N5CCN(C(=S)Nc6ccccc6)CC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C43H63N3O3S/c1-28-16-21-43(37(48)45-24-26-46(27-25-45)38(50)44-31-12-10-9-11-13-31)23-22-41(7)32(36(43)29(28)2)14-15-34-40(6)19-18-35(49-30(3)47)39(4,5)33(40)17-20-42(34,41)8/h9-14,28-29,33-36H,15-27H2,1-8H3,(H,44,50)/t28-,29+,33+,34-,35+,36+,40+,41-,42-,43+/m1/s1
• InChIKey: NZZBQJLHNFKKMA-QTUQHGSGSA-N
• XLogP: 9.12
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.06
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[4-(phenylcarbamothioyl)piperazine-1-carbonyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate (CID 118735040) is [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[4-(phenylcarbamothioyl)piperazine-1-carbonyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate.

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

The canonical SMILES for [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[4-(phenylcarbamothioyl)piperazine-1-carbonyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)N5CCN(C(=S)Nc6ccccc6)CC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

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

The InChIKey is NZZBQJLHNFKKMA-QTUQHGSGSA-N. The full InChI is InChI=1S/C43H63N3O3S/c1-28-16-21-43(37(48)45-24-26-46(27-25-45)38(50)44-31-12-10-9-11-13-31)23-22-41(7)32(36(43)29(28)2)14-15-34-40(6)19-18-35(49-30(3)47)39(4,5)33(40)17-20-42(34,41)8/h9-14,28-29,33-36H,15-27H2,1-8H3,(H,44,50)/t28-,29+,33+,34-,35+,36+,40+,41-,42-,43+/m1/s1.

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

[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[4-(phenylcarbamothioyl)piperazine-1-carbonyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate has a molecular weight of 702.06 g/mol, XLogP of 9.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[4-(phenylcarbamothioyl)piperazine-1-carbonyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate is sourced from PubChem (CID 118735040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).