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

C46H69N3O6S — CID 118735019

About [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[4-[(3,4,5-trimethoxyphenyl)carbamothioyl]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-[(3,4,5-trimethoxyphenyl)carbamothioyl]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 118735019) has the molecular formula C46H69N3O6S and a molecular weight of 792.14 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-[(3,4,5-trimethoxyphenyl)carbamothioyl]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-[(3,4,5-trimethoxyphenyl)carbamothioyl]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: 118735019
• Molecular Formula: C46H69N3O6S
• Molecular Weight: 792.14 g/mol
• Exact Mass: 791.49
• IUPAC Name: [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[4-[(3,4,5-trimethoxyphenyl)carbamothioyl]piperazine-1-carbonyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
• SMILES: COc1cc(NC(=S)N2CCN(C(=O)[C@]34CC[C@@H](C)[C@H](C)[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)CC2)cc(OC)c1OC
• InChI: InChI=1S/C46H69N3O6S/c1-28-14-19-46(40(51)48-22-24-49(25-23-48)41(56)47-31-26-33(52-9)39(54-11)34(27-31)53-10)21-20-44(7)32(38(46)29(28)2)12-13-36-43(6)17-16-37(55-30(3)50)42(4,5)35(43)15-18-45(36,44)8/h12,26-29,35-38H,13-25H2,1-11H3,(H,47,56)/t28-,29+,35+,36-,37+,38+,43+,44-,45-,46+/m1/s1
• InChIKey: QDIJIKFEWKGSKZ-ZCGMFXKWSA-N
• XLogP: 9.14
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.14
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(3,4,5-trimethoxyphenyl)carbamothioyl]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-[(3,4,5-trimethoxyphenyl)carbamothioyl]piperazine-1-carbonyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate (CID 118735019) is [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[4-[(3,4,5-trimethoxyphenyl)carbamothioyl]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-[(3,4,5-trimethoxyphenyl)carbamothioyl]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-[(3,4,5-trimethoxyphenyl)carbamothioyl]piperazine-1-carbonyl]-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate is COc1cc(NC(=S)N2CCN(C(=O)[C@]34CC[C@@H](C)[C@H](C)[C@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)CC2)cc(OC)c1OC.

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-[(3,4,5-trimethoxyphenyl)carbamothioyl]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 QDIJIKFEWKGSKZ-ZCGMFXKWSA-N. The full InChI is InChI=1S/C46H69N3O6S/c1-28-14-19-46(40(51)48-22-24-49(25-23-48)41(56)47-31-26-33(52-9)39(54-11)34(27-31)53-10)21-20-44(7)32(38(46)29(28)2)12-13-36-43(6)17-16-37(55-30(3)50)42(4,5)35(43)15-18-45(36,44)8/h12,26-29,35-38H,13-25H2,1-11H3,(H,47,56)/t28-,29+,35+,36-,37+,38+,43+,44-,45-,46+/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-[(3,4,5-trimethoxyphenyl)carbamothioyl]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-[(3,4,5-trimethoxyphenyl)carbamothioyl]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 792.14 g/mol, XLogP of 9.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(3,4,5-trimethoxyphenyl)carbamothioyl]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 118735019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).