(3R)-3-amino-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3R)-4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]non-6-enamide;hydrochloride

C54H69ClN4O12S2 — CID 162105414

About (3R)-3-amino-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3R)-4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]non-6-enamide;hydrochloride

(3R)-3-amino-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3R)-4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]non-6-enamide;hydrochloride (PubChem CID 162105414) has the molecular formula C54H69ClN4O12S2 and a molecular weight of 1065.75 g/mol. Its IUPAC name is (3R)-3-amino-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3R)-4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]non-6-enamide;hydrochloride.

Molecular Properties

• Compound Name: (3R)-3-amino-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3R)-4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]non-6-enamide;hydrochloride
• PubChem CID: 162105414
• Molecular Formula: C54H69ClN4O12S2
• Molecular Weight: 1065.75 g/mol
• Exact Mass: 1064.40
• IUPAC Name: (3R)-3-amino-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3R)-4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]non-6-enamide;hydrochloride
• SMILES: CO[C@@H](C(=O)N[C@H]1CSc2c(cccc2-c2ccccc2)NC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C.CO[C@H]1C(=O)O[C@@H]([C@H](O)/C=C/C(C)(C)C)[C@H]1O.Cl.N[C@H]1CSc2c(cccc2-c2ccccc2)NC1=O
• InChI: InChI=1S/C27H34N2O6S.C15H14N2OS.C12H20O5.ClH/c1-27(2,3)14-13-20(30)21(31)22(32)23(35-4)26(34)29-19-15-36-24-17(16-9-6-5-7-10-16)11-8-12-18(24)28-25(19)33;16-12-9-19-14-11(10-5-2-1-3-6-10)7-4-8-13(14)17-15(12)18;1-12(2,3)6-5-7(13)9-8(14)10(16-4)11(15)17-9;/h5-14,19-23,30-32H,15H2,1-4H3,(H,28,33)(H,29,34);1-8,12H,9,16H2,(H,17,18);5-10,13-14H,1-4H3;1H/b14-13+;;6-5+;/t19-,20+,21-,22+,23+;12-;7-,8-,9+,10-;/m001./s1
• InChIKey: HOCOOSXMTUWRMB-KBJYQGLNSA-N
• XLogP: 5.98
• TPSA: 259.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1065.75
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3R)-4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]non-6-enamide;hydrochloride?

The IUPAC name of (3R)-3-amino-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3R)-4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]non-6-enamide;hydrochloride (CID 162105414) is (3R)-3-amino-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3R)-4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]non-6-enamide;hydrochloride.

What is the SMILES notation for (3R)-3-amino-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3R)-4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]non-6-enamide;hydrochloride?

The canonical SMILES for (3R)-3-amino-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3R)-4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]non-6-enamide;hydrochloride is CO[C@@H](C(=O)N[C@H]1CSc2c(cccc2-c2ccccc2)NC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C.CO[C@H]1C(=O)O[C@@H]([C@H](O)/C=C/C(C)(C)C)[C@H]1O.Cl.N[C@H]1CSc2c(cccc2-c2ccccc2)NC1=O.

What is the InChIKey of (3R)-3-amino-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3R)-4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]non-6-enamide;hydrochloride?

The InChIKey is HOCOOSXMTUWRMB-KBJYQGLNSA-N. The full InChI is InChI=1S/C27H34N2O6S.C15H14N2OS.C12H20O5.ClH/c1-27(2,3)14-13-20(30)21(31)22(32)23(35-4)26(34)29-19-15-36-24-17(16-9-6-5-7-10-16)11-8-12-18(24)28-25(19)33;16-12-9-19-14-11(10-5-2-1-3-6-10)7-4-8-13(14)17-15(12)18;1-12(2,3)6-5-7(13)9-8(14)10(16-4)11(15)17-9;/h5-14,19-23,30-32H,15H2,1-4H3,(H,28,33)(H,29,34);1-8,12H,9,16H2,(H,17,18);5-10,13-14H,1-4H3;1H/b14-13+;;6-5+;/t19-,20+,21-,22+,23+;12-;7-,8-,9+,10-;/m001./s1.

What are the key properties of (3R)-3-amino-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3R)-4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]non-6-enamide;hydrochloride?

(3R)-3-amino-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3R)-4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]non-6-enamide;hydrochloride has a molecular weight of 1065.75 g/mol, XLogP of 5.98, 12 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3R)-4-oxo-9-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]non-6-enamide;hydrochloride is sourced from PubChem (CID 162105414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).