(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pentan-1-one

C31H48N4O2S — CID 169312664

About (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pentan-1-one

(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pentan-1-one (PubChem CID 169312664) has the molecular formula C31H48N4O2S and a molecular weight of 540.82 g/mol. Its IUPAC name is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pentan-1-one
• PubChem CID: 169312664
• Molecular Formula: C31H48N4O2S
• Molecular Weight: 540.82 g/mol
• Exact Mass: 540.35
• IUPAC Name: (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pentan-1-one
• SMILES: Cc1nnc(N2CCN(C(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)CC2)s1
• InChI: InChI=1S/C31H48N4O2S/c1-20(5-10-28(37)34-15-17-35(18-16-34)29-33-32-21(2)38-29)25-8-9-26-24-7-6-22-19-23(36)11-13-30(22,3)27(24)12-14-31(25,26)4/h6,20,23-27,36H,5,7-19H2,1-4H3/t20-,23+,24+,25-,26+,27+,30+,31-/m1/s1
• InChIKey: LLJXRHHEXGCVNW-NBDGSGAJSA-N
• XLogP: 5.85
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.82
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pentan-1-one?

The IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pentan-1-one (CID 169312664) is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pentan-1-one.

What is the SMILES notation for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pentan-1-one?

The canonical SMILES for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pentan-1-one is Cc1nnc(N2CCN(C(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)CC2)s1.

What is the InChIKey of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pentan-1-one?

The InChIKey is LLJXRHHEXGCVNW-NBDGSGAJSA-N. The full InChI is InChI=1S/C31H48N4O2S/c1-20(5-10-28(37)34-15-17-35(18-16-34)29-33-32-21(2)38-29)25-8-9-26-24-7-6-22-19-23(36)11-13-30(22,3)27(24)12-14-31(25,26)4/h6,20,23-27,36H,5,7-19H2,1-4H3/t20-,23+,24+,25-,26+,27+,30+,31-/m1/s1.

What are the key properties of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pentan-1-one?

(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pentan-1-one has a molecular weight of 540.82 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 169312664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).