(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide

C27H43N3O3S — CID 71691881

About (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide

(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide (PubChem CID 71691881) has the molecular formula C27H43N3O3S and a molecular weight of 489.73 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide.

Molecular Properties

• Compound Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide
• PubChem CID: 71691881
• Molecular Formula: C27H43N3O3S
• Molecular Weight: 489.73 g/mol
• Exact Mass: 489.30
• IUPAC Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide
• SMILES: Cc1nnc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)s1
• InChI: InChI=1S/C27H43N3O3S/c1-15(5-10-24(33)28-25-30-29-16(2)34-25)20-8-9-21-19-7-6-17-13-18(31)11-12-26(17,3)22(19)14-23(32)27(20,21)4/h15,17-23,31-32H,5-14H2,1-4H3,(H,28,30,33)/t15-,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1
• InChIKey: FWJDLWIXBCIXMV-QDDQIJLJSA-N
• XLogP: 5.19
• TPSA: 95.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.73
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide?

The IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide (CID 71691881) is (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide.

What is the SMILES notation for (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide?

The canonical SMILES for (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide is Cc1nnc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)s1.

What is the InChIKey of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide?

The InChIKey is FWJDLWIXBCIXMV-QDDQIJLJSA-N. The full InChI is InChI=1S/C27H43N3O3S/c1-15(5-10-24(33)28-25-30-29-16(2)34-25)20-8-9-21-19-7-6-17-13-18(31)11-12-26(17,3)22(19)14-23(32)27(20,21)4/h15,17-23,31-32H,5-14H2,1-4H3,(H,28,30,33)/t15-,17-,18-,19+,20-,21+,22+,23+,26+,27-/m1/s1.

What are the key properties of (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide?

(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide has a molecular weight of 489.73 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)pentanamide is sourced from PubChem (CID 71691881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).