2-[2-[[(4aS)-8-(4,8-dimethylnonyl)-4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl]disulfanyl]ethyl]guanidine

C31H57N3S2 — CID 155426881

About 2-[2-[[(4aS)-8-(4,8-dimethylnonyl)-4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl]disulfanyl]ethyl]guanidine

2-[2-[[(4aS)-8-(4,8-dimethylnonyl)-4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl]disulfanyl]ethyl]guanidine (PubChem CID 155426881) has the molecular formula C31H57N3S2 and a molecular weight of 535.95 g/mol. Its IUPAC name is 2-[2-[[(4aS)-8-(4,8-dimethylnonyl)-4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl]disulfanyl]ethyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-[[(4aS)-8-(4,8-dimethylnonyl)-4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl]disulfanyl]ethyl]guanidine
• PubChem CID: 155426881
• Molecular Formula: C31H57N3S2
• Molecular Weight: 535.95 g/mol
• Exact Mass: 535.40
• IUPAC Name: 2-[2-[[(4aS)-8-(4,8-dimethylnonyl)-4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl]disulfanyl]ethyl]guanidine
• SMILES: CC(C)CCCC(C)CCCC1C2CC=C3CC(SSCCN=C(N)N)CC[C@@]3(C)C2CCC1(C)C
• InChI: InChI=1S/C31H57N3S2/c1-22(2)9-7-10-23(3)11-8-12-27-26-14-13-24-21-25(36-35-20-19-34-29(32)33)15-18-31(24,6)28(26)16-17-30(27,4)5/h13,22-23,25-28H,7-12,14-21H2,1-6H3,(H4,32,33,34)/t23?,25?,26?,27?,28?,31-/m1/s1
• InChIKey: LUYHRBWXVPUGTC-URWUQGQLSA-N
• XLogP: 8.83
• TPSA: 64.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.95
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4aS)-8-(4,8-dimethylnonyl)-4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl]disulfanyl]ethyl]guanidine?

The IUPAC name of 2-[2-[[(4aS)-8-(4,8-dimethylnonyl)-4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl]disulfanyl]ethyl]guanidine (CID 155426881) is 2-[2-[[(4aS)-8-(4,8-dimethylnonyl)-4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl]disulfanyl]ethyl]guanidine.

What is the SMILES notation for 2-[2-[[(4aS)-8-(4,8-dimethylnonyl)-4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl]disulfanyl]ethyl]guanidine?

The canonical SMILES for 2-[2-[[(4aS)-8-(4,8-dimethylnonyl)-4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl]disulfanyl]ethyl]guanidine is CC(C)CCCC(C)CCCC1C2CC=C3CC(SSCCN=C(N)N)CC[C@@]3(C)C2CCC1(C)C.

What is the InChIKey of 2-[2-[[(4aS)-8-(4,8-dimethylnonyl)-4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl]disulfanyl]ethyl]guanidine?

The InChIKey is LUYHRBWXVPUGTC-URWUQGQLSA-N. The full InChI is InChI=1S/C31H57N3S2/c1-22(2)9-7-10-23(3)11-8-12-27-26-14-13-24-21-25(36-35-20-19-34-29(32)33)15-18-31(24,6)28(26)16-17-30(27,4)5/h13,22-23,25-28H,7-12,14-21H2,1-6H3,(H4,32,33,34)/t23?,25?,26?,27?,28?,31-/m1/s1.

What are the key properties of 2-[2-[[(4aS)-8-(4,8-dimethylnonyl)-4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl]disulfanyl]ethyl]guanidine?

2-[2-[[(4aS)-8-(4,8-dimethylnonyl)-4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl]disulfanyl]ethyl]guanidine has a molecular weight of 535.95 g/mol, XLogP of 8.83, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(4aS)-8-(4,8-dimethylnonyl)-4a,7,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl]disulfanyl]ethyl]guanidine is sourced from PubChem (CID 155426881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).