(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-(6-methoxy-1,3-benzothiazol-2-yl)pentanamide

C32H46N2O4S — CID 71691980

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-(6-methoxy-1,3-benzothiazol-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-(6-methoxy-1,3-benzothiazol-2-yl)pentanamide (PubChem CID 71691980) has the molecular formula C32H46N2O4S and a molecular weight of 554.80 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-(6-methoxy-1,3-benzothiazol-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-(6-methoxy-1,3-benzothiazol-2-yl)pentanamide
• PubChem CID: 71691980
• Molecular Formula: C32H46N2O4S
• Molecular Weight: 554.80 g/mol
• Exact Mass: 554.32
• 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-(6-methoxy-1,3-benzothiazol-2-yl)pentanamide
• SMILES: COc1ccc2nc(NC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)sc2c1
• InChI: InChI=1S/C32H46N2O4S/c1-18(5-12-29(37)34-30-33-26-11-7-21(38-4)16-27(26)39-30)23-9-10-24-22-8-6-19-15-20(35)13-14-31(19,2)25(22)17-28(36)32(23,24)3/h7,11,16,18-20,22-25,28,35-36H,5-6,8-10,12-15,17H2,1-4H3,(H,33,34,37)/t18-,19-,20-,22+,23-,24+,25+,28+,31+,32-/m1/s1
• InChIKey: GBPVSKNMRMZXGD-UJFPLWCJSA-N
• XLogP: 6.65
• TPSA: 91.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.80
LogP ≤ 5	6.65
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-(6-methoxy-1,3-benzothiazol-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-(6-methoxy-1,3-benzothiazol-2-yl)pentanamide (CID 71691980) 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-(6-methoxy-1,3-benzothiazol-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-(6-methoxy-1,3-benzothiazol-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-(6-methoxy-1,3-benzothiazol-2-yl)pentanamide is COc1ccc2nc(NC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)sc2c1.

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-(6-methoxy-1,3-benzothiazol-2-yl)pentanamide?

The InChIKey is GBPVSKNMRMZXGD-UJFPLWCJSA-N. The full InChI is InChI=1S/C32H46N2O4S/c1-18(5-12-29(37)34-30-33-26-11-7-21(38-4)16-27(26)39-30)23-9-10-24-22-8-6-19-15-20(35)13-14-31(19,2)25(22)17-28(36)32(23,24)3/h7,11,16,18-20,22-25,28,35-36H,5-6,8-10,12-15,17H2,1-4H3,(H,33,34,37)/t18-,19-,20-,22+,23-,24+,25+,28+,31+,32-/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-(6-methoxy-1,3-benzothiazol-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-(6-methoxy-1,3-benzothiazol-2-yl)pentanamide has a molecular weight of 554.80 g/mol, XLogP of 6.65, 6 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-(6-methoxy-1,3-benzothiazol-2-yl)pentanamide is sourced from PubChem (CID 71691980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).