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

C43H62ClN3O3S — CID 118735010

IUPAC[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[4-[(4-chlorophenyl)carbamothioyl]piperazine-1-carbonyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
SMILESCC(=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)Nc6ccc(Cl)cc6)CC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C43H62ClN3O3S/c1-27-15-20-43(37(49)46-23-25-47(26-24-46)38(51)45-31-11-9-30(44)10-12-31)22-21-41(7)32(36(43)28(27)2)13-14-34-40(6)18-17-35(50-29(3)48)39(4,5)33(40)16-19-42(34,41)8/h9-13,27-28,33-36H,14-26H2,1-8H3,(H,45,51)/t27-,28+,33+,34-,35+,36+,40+,41-,42-,43+/m1/s1
InChIKeyNTLMSYBXGBMMMF-OXSKOZMDSA-N
MW736.51 g/mol
LogP9.77
Rot. Bonds3

About [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[4-[(4-chlorophenyl)carbamothioyl]piperazine-1-carbonyl]-4,4,6a,6b,11,12,14b-heptamethyl-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)-8a-[4-[(4-chlorophenyl)carbamothioyl]piperazine-1-carbonyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate (PubChem CID 118735010) has the molecular formula C43H62ClN3O3S and a molecular weight of 736.51 g/mol. Its IUPAC name is [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[4-[(4-chlorophenyl)carbamothioyl]piperazine-1-carbonyl]-4,4,6a,6b,11,12,14b-heptamethyl-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)-8a-[4-[(4-chlorophenyl)carbamothioyl]piperazine-1-carbonyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
PubChem CID118735010
Molecular FormulaC43H62ClN3O3S
Molecular Weight736.51 g/mol
Exact Mass735.42
IUPAC Name[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[4-[(4-chlorophenyl)carbamothioyl]piperazine-1-carbonyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
SMILESCC(=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)Nc6ccc(Cl)cc6)CC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C43H62ClN3O3S/c1-27-15-20-43(37(49)46-23-25-47(26-24-46)38(51)45-31-11-9-30(44)10-12-31)22-21-41(7)32(36(43)28(27)2)13-14-34-40(6)18-17-35(50-29(3)48)39(4,5)33(40)16-19-42(34,41)8/h9-13,27-28,33-36H,14-26H2,1-8H3,(H,45,51)/t27-,28+,33+,34-,35+,36+,40+,41-,42-,43+/m1/s1
InChIKeyNTLMSYBXGBMMMF-OXSKOZMDSA-N
XLogP9.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.51
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[4-[(4-chlorophenyl)carbamothioyl]piperazine-1-carbonyl]-4,4,6a,6b,11,12,14b-heptamethyl-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)-8a-[4-[(4-chlorophenyl)carbamothioyl]piperazine-1-carbonyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate (CID 118735010) is [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[4-[(4-chlorophenyl)carbamothioyl]piperazine-1-carbonyl]-4,4,6a,6b,11,12,14b-heptamethyl-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)-8a-[4-[(4-chlorophenyl)carbamothioyl]piperazine-1-carbonyl]-4,4,6a,6b,11,12,14b-heptamethyl-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)-8a-[4-[(4-chlorophenyl)carbamothioyl]piperazine-1-carbonyl]-4,4,6a,6b,11,12,14b-heptamethyl-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)Nc6ccc(Cl)cc6)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)-8a-[4-[(4-chlorophenyl)carbamothioyl]piperazine-1-carbonyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate?
The InChIKey is NTLMSYBXGBMMMF-OXSKOZMDSA-N. The full InChI is InChI=1S/C43H62ClN3O3S/c1-27-15-20-43(37(49)46-23-25-47(26-24-46)38(51)45-31-11-9-30(44)10-12-31)22-21-41(7)32(36(43)28(27)2)13-14-34-40(6)18-17-35(50-29(3)48)39(4,5)33(40)16-19-42(34,41)8/h9-13,27-28,33-36H,14-26H2,1-8H3,(H,45,51)/t27-,28+,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)-8a-[4-[(4-chlorophenyl)carbamothioyl]piperazine-1-carbonyl]-4,4,6a,6b,11,12,14b-heptamethyl-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)-8a-[4-[(4-chlorophenyl)carbamothioyl]piperazine-1-carbonyl]-4,4,6a,6b,11,12,14b-heptamethyl-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 736.51 g/mol, XLogP of 9.77, 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)-8a-[4-[(4-chlorophenyl)carbamothioyl]piperazine-1-carbonyl]-4,4,6a,6b,11,12,14b-heptamethyl-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 118735010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).