2-[4-[(3S,5R,10S,12R,13S,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1,3-thiazol-2-yl]guanidine

C23H36N4O3S — CID 146346745

About 2-[4-[(3S,5R,10S,12R,13S,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1,3-thiazol-2-yl]guanidine

2-[4-[(3S,5R,10S,12R,13S,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1,3-thiazol-2-yl]guanidine (PubChem CID 146346745) has the molecular formula C23H36N4O3S and a molecular weight of 448.63 g/mol. Its IUPAC name is 2-[4-[(3S,5R,10S,12R,13S,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

• Compound Name: 2-[4-[(3S,5R,10S,12R,13S,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1,3-thiazol-2-yl]guanidine
• PubChem CID: 146346745
• Molecular Formula: C23H36N4O3S
• Molecular Weight: 448.63 g/mol
• Exact Mass: 448.25
• IUPAC Name: 2-[4-[(3S,5R,10S,12R,13S,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1,3-thiazol-2-yl]guanidine
• SMILES: C[C@]12[C@H](O)CC3C(CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2c1csc(N=C(N)N)n1
• InChI: InChI=1S/C23H36N4O3S/c1-21-7-5-13(28)9-12(21)3-4-14-16(21)10-18(29)22(2)15(6-8-23(14,22)30)17-11-31-20(26-17)27-19(24)25/h11-16,18,28-30H,3-10H2,1-2H3,(H4,24,25,26,27)/t12-,13+,14?,15-,16?,18-,21+,22+,23+/m1/s1
• InChIKey: GODXHZDEYNJNEA-UJRPUXJMSA-N
• XLogP: 2.62
• TPSA: 137.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.63
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,5R,10S,12R,13S,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1,3-thiazol-2-yl]guanidine?

The IUPAC name of 2-[4-[(3S,5R,10S,12R,13S,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1,3-thiazol-2-yl]guanidine (CID 146346745) is 2-[4-[(3S,5R,10S,12R,13S,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1,3-thiazol-2-yl]guanidine.

What is the SMILES notation for 2-[4-[(3S,5R,10S,12R,13S,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1,3-thiazol-2-yl]guanidine?

The canonical SMILES for 2-[4-[(3S,5R,10S,12R,13S,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1,3-thiazol-2-yl]guanidine is C[C@]12[C@H](O)CC3C(CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2c1csc(N=C(N)N)n1.

What is the InChIKey of 2-[4-[(3S,5R,10S,12R,13S,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1,3-thiazol-2-yl]guanidine?

The InChIKey is GODXHZDEYNJNEA-UJRPUXJMSA-N. The full InChI is InChI=1S/C23H36N4O3S/c1-21-7-5-13(28)9-12(21)3-4-14-16(21)10-18(29)22(2)15(6-8-23(14,22)30)17-11-31-20(26-17)27-19(24)25/h11-16,18,28-30H,3-10H2,1-2H3,(H4,24,25,26,27)/t12-,13+,14?,15-,16?,18-,21+,22+,23+/m1/s1.

What are the key properties of 2-[4-[(3S,5R,10S,12R,13S,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1,3-thiazol-2-yl]guanidine?

2-[4-[(3S,5R,10S,12R,13S,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 448.63 g/mol, XLogP of 2.62, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3S,5R,10S,12R,13S,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 146346745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).