(1S,3S,7S,10R,11S,16R)-17,17-dichloro-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione

C28H42Cl2N2O4S — CID 59066051

About (1S,3S,7S,10R,11S,16R)-17,17-dichloro-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,7S,10R,11S,16R)-17,17-dichloro-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 59066051) has the molecular formula C28H42Cl2N2O4S and a molecular weight of 573.63 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S,16R)-17,17-dichloro-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (1S,3S,7S,10R,11S,16R)-17,17-dichloro-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 59066051
• Molecular Formula: C28H42Cl2N2O4S
• Molecular Weight: 573.63 g/mol
• Exact Mass: 572.22
• IUPAC Name: (1S,3S,7S,10R,11S,16R)-17,17-dichloro-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2C(Cl)(Cl)[C@]2(C)CCCC(C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1
• InChI: InChI=1S/C28H42Cl2N2O4S/c1-15-9-8-10-27(7)21(28(27,29)30)12-20(16(2)11-19-14-37-18(4)31-19)32-23(34)13-22(33)26(5,6)25(36)17(3)24(15)35/h11,14-15,17,20-22,24,33,35H,8-10,12-13H2,1-7H3,(H,32,34)/b16-11+/t15?,17-,20+,21+,22+,24+,27-/m1/s1
• InChIKey: GSFKDHNRXOIISR-DWBYNKMKSA-N
• XLogP: 5.70
• TPSA: 99.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,10R,11S,16R)-17,17-dichloro-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (1S,3S,7S,10R,11S,16R)-17,17-dichloro-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 59066051) is (1S,3S,7S,10R,11S,16R)-17,17-dichloro-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for (1S,3S,7S,10R,11S,16R)-17,17-dichloro-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for (1S,3S,7S,10R,11S,16R)-17,17-dichloro-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione is C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2C(Cl)(Cl)[C@]2(C)CCCC(C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1.

What is the InChIKey of (1S,3S,7S,10R,11S,16R)-17,17-dichloro-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is GSFKDHNRXOIISR-DWBYNKMKSA-N. The full InChI is InChI=1S/C28H42Cl2N2O4S/c1-15-9-8-10-27(7)21(28(27,29)30)12-20(16(2)11-19-14-37-18(4)31-19)32-23(34)13-22(33)26(5,6)25(36)17(3)24(15)35/h11,14-15,17,20-22,24,33,35H,8-10,12-13H2,1-7H3,(H,32,34)/b16-11+/t15?,17-,20+,21+,22+,24+,27-/m1/s1.

What are the key properties of (1S,3S,7S,10R,11S,16R)-17,17-dichloro-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

(1S,3S,7S,10R,11S,16R)-17,17-dichloro-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 573.63 g/mol, XLogP of 5.70, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,7S,10R,11S,16R)-17,17-dichloro-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 59066051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).