4-[[2-[3-[(5b,8,8,9,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl]phenyl]-4H-imidazol-5-yl]methyl]benzenethiol

C43H58N2S — CID 145495148

About 4-[[2-[3-[(5b,8,8,9,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl]phenyl]-4H-imidazol-5-yl]methyl]benzenethiol

4-[[2-[3-[(5b,8,8,9,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl]phenyl]-4H-imidazol-5-yl]methyl]benzenethiol (PubChem CID 145495148) has the molecular formula C43H58N2S and a molecular weight of 635.02 g/mol. Its IUPAC name is 4-[[2-[3-[(5b,8,8,9,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl]phenyl]-4H-imidazol-5-yl]methyl]benzenethiol.

Molecular Properties

• Compound Name: 4-[[2-[3-[(5b,8,8,9,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl]phenyl]-4H-imidazol-5-yl]methyl]benzenethiol
• PubChem CID: 145495148
• Molecular Formula: C43H58N2S
• Molecular Weight: 635.02 g/mol
• Exact Mass: 634.43
• IUPAC Name: 4-[[2-[3-[(5b,8,8,9,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl]phenyl]-4H-imidazol-5-yl]methyl]benzenethiol
• SMILES: CC1CCC2(C)C(CCC3(C)C4CCC5(Cc6cccc(C7=NCC(Cc8ccc(S)cc8)=N7)c6)CCCC5C4CCC32)C1(C)C
• InChI: InChI=1S/C43H58N2S/c1-28-17-21-42(5)37(40(28,2)3)19-22-41(4)35-18-23-43(20-7-10-36(43)34(35)15-16-38(41)42)26-30-8-6-9-31(24-30)39-44-27-32(45-39)25-29-11-13-33(46)14-12-29/h6,8-9,11-14,24,28,34-38,46H,7,10,15-23,25-27H2,1-5H3
• InChIKey: ZOHBPLZCBVTZSS-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 24.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.02
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[(5b,8,8,9,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl]phenyl]-4H-imidazol-5-yl]methyl]benzenethiol?

The IUPAC name of 4-[[2-[3-[(5b,8,8,9,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl]phenyl]-4H-imidazol-5-yl]methyl]benzenethiol (CID 145495148) is 4-[[2-[3-[(5b,8,8,9,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl]phenyl]-4H-imidazol-5-yl]methyl]benzenethiol.

What is the SMILES notation for 4-[[2-[3-[(5b,8,8,9,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl]phenyl]-4H-imidazol-5-yl]methyl]benzenethiol?

The canonical SMILES for 4-[[2-[3-[(5b,8,8,9,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl]phenyl]-4H-imidazol-5-yl]methyl]benzenethiol is CC1CCC2(C)C(CCC3(C)C4CCC5(Cc6cccc(C7=NCC(Cc8ccc(S)cc8)=N7)c6)CCCC5C4CCC32)C1(C)C.

What is the InChIKey of 4-[[2-[3-[(5b,8,8,9,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl]phenyl]-4H-imidazol-5-yl]methyl]benzenethiol?

The InChIKey is ZOHBPLZCBVTZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N2S/c1-28-17-21-42(5)37(40(28,2)3)19-22-41(4)35-18-23-43(20-7-10-36(43)34(35)15-16-38(41)42)26-30-8-6-9-31(24-30)39-44-27-32(45-39)25-29-11-13-33(46)14-12-29/h6,8-9,11-14,24,28,34-38,46H,7,10,15-23,25-27H2,1-5H3.

What are the key properties of 4-[[2-[3-[(5b,8,8,9,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl]phenyl]-4H-imidazol-5-yl]methyl]benzenethiol?

4-[[2-[3-[(5b,8,8,9,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl]phenyl]-4H-imidazol-5-yl]methyl]benzenethiol has a molecular weight of 635.02 g/mol, XLogP of 11.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-[(5b,8,8,9,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl]phenyl]-4H-imidazol-5-yl]methyl]benzenethiol is sourced from PubChem (CID 145495148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).