(4R,7R,8S,9E,16R)-2-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-16-hydroxy-8,20-dimethoxy-13-methyl-14-oxo-N-pyridin-3-ylsulfonyl-2,13-diazatricyclo[15.3.1.04,7]henicosa-1(20),9,17(21),18-tetraene-16-carboxamide

C40H49ClN4O7S — CID 167297175

About (4R,7R,8S,9E,16R)-2-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-16-hydroxy-8,20-dimethoxy-13-methyl-14-oxo-N-pyridin-3-ylsulfonyl-2,13-diazatricyclo[15.3.1.04,7]henicosa-1(20),9,17(21),18-tetraene-16-carboxamide

(4R,7R,8S,9E,16R)-2-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-16-hydroxy-8,20-dimethoxy-13-methyl-14-oxo-N-pyridin-3-ylsulfonyl-2,13-diazatricyclo[15.3.1.04,7]henicosa-1(20),9,17(21),18-tetraene-16-carboxamide (PubChem CID 167297175) has the molecular formula C40H49ClN4O7S and a molecular weight of 765.37 g/mol. Its IUPAC name is (4R,7R,8S,9E,16R)-2-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-16-hydroxy-8,20-dimethoxy-13-methyl-14-oxo-N-pyridin-3-ylsulfonyl-2,13-diazatricyclo[15.3.1.04,7]henicosa-1(20),9,17(21),18-tetraene-16-carboxamide.

Molecular Properties

• Compound Name: (4R,7R,8S,9E,16R)-2-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-16-hydroxy-8,20-dimethoxy-13-methyl-14-oxo-N-pyridin-3-ylsulfonyl-2,13-diazatricyclo[15.3.1.04,7]henicosa-1(20),9,17(21),18-tetraene-16-carboxamide
• PubChem CID: 167297175
• Molecular Formula: C40H49ClN4O7S
• Molecular Weight: 765.37 g/mol
• Exact Mass: 764.30
• IUPAC Name: (4R,7R,8S,9E,16R)-2-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-16-hydroxy-8,20-dimethoxy-13-methyl-14-oxo-N-pyridin-3-ylsulfonyl-2,13-diazatricyclo[15.3.1.04,7]henicosa-1(20),9,17(21),18-tetraene-16-carboxamide
• SMILES: COc1ccc2cc1N(C[C@]1(C)CCCc3cc(Cl)ccc31)C[C@@H]1CC[C@H]1[C@@H](OC)/C=C/CCN(C)C(=O)C[C@]2(O)C(=O)NS(=O)(=O)c1cccnc1
• InChI: InChI=1S/C40H49ClN4O7S/c1-39(18-7-9-27-21-30(41)14-16-33(27)39)26-45-25-28-12-15-32(28)35(51-3)11-5-6-20-44(2)37(46)23-40(48,29-13-17-36(52-4)34(45)22-29)38(47)43-53(49,50)31-10-8-19-42-24-31/h5,8,10-11,13-14,16-17,19,21-22,24,28,32,35,48H,6-7,9,12,15,18,20,23,25-26H2,1-4H3,(H,43,47)/b11-5+/t28-,32+,35-,39-,40+/m0/s1
• InChIKey: PISZQNIDMOUBOW-KMZABNDXSA-N
• XLogP: 5.39
• TPSA: 138.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.37
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7R,8S,9E,16R)-2-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-16-hydroxy-8,20-dimethoxy-13-methyl-14-oxo-N-pyridin-3-ylsulfonyl-2,13-diazatricyclo[15.3.1.04,7]henicosa-1(20),9,17(21),18-tetraene-16-carboxamide?

The IUPAC name of (4R,7R,8S,9E,16R)-2-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-16-hydroxy-8,20-dimethoxy-13-methyl-14-oxo-N-pyridin-3-ylsulfonyl-2,13-diazatricyclo[15.3.1.04,7]henicosa-1(20),9,17(21),18-tetraene-16-carboxamide (CID 167297175) is (4R,7R,8S,9E,16R)-2-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-16-hydroxy-8,20-dimethoxy-13-methyl-14-oxo-N-pyridin-3-ylsulfonyl-2,13-diazatricyclo[15.3.1.04,7]henicosa-1(20),9,17(21),18-tetraene-16-carboxamide.

What is the SMILES notation for (4R,7R,8S,9E,16R)-2-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-16-hydroxy-8,20-dimethoxy-13-methyl-14-oxo-N-pyridin-3-ylsulfonyl-2,13-diazatricyclo[15.3.1.04,7]henicosa-1(20),9,17(21),18-tetraene-16-carboxamide?

The canonical SMILES for (4R,7R,8S,9E,16R)-2-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-16-hydroxy-8,20-dimethoxy-13-methyl-14-oxo-N-pyridin-3-ylsulfonyl-2,13-diazatricyclo[15.3.1.04,7]henicosa-1(20),9,17(21),18-tetraene-16-carboxamide is COc1ccc2cc1N(C[C@]1(C)CCCc3cc(Cl)ccc31)C[C@@H]1CC[C@H]1[C@@H](OC)/C=C/CCN(C)C(=O)C[C@]2(O)C(=O)NS(=O)(=O)c1cccnc1.

What is the InChIKey of (4R,7R,8S,9E,16R)-2-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-16-hydroxy-8,20-dimethoxy-13-methyl-14-oxo-N-pyridin-3-ylsulfonyl-2,13-diazatricyclo[15.3.1.04,7]henicosa-1(20),9,17(21),18-tetraene-16-carboxamide?

The InChIKey is PISZQNIDMOUBOW-KMZABNDXSA-N. The full InChI is InChI=1S/C40H49ClN4O7S/c1-39(18-7-9-27-21-30(41)14-16-33(27)39)26-45-25-28-12-15-32(28)35(51-3)11-5-6-20-44(2)37(46)23-40(48,29-13-17-36(52-4)34(45)22-29)38(47)43-53(49,50)31-10-8-19-42-24-31/h5,8,10-11,13-14,16-17,19,21-22,24,28,32,35,48H,6-7,9,12,15,18,20,23,25-26H2,1-4H3,(H,43,47)/b11-5+/t28-,32+,35-,39-,40+/m0/s1.

What are the key properties of (4R,7R,8S,9E,16R)-2-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-16-hydroxy-8,20-dimethoxy-13-methyl-14-oxo-N-pyridin-3-ylsulfonyl-2,13-diazatricyclo[15.3.1.04,7]henicosa-1(20),9,17(21),18-tetraene-16-carboxamide?

(4R,7R,8S,9E,16R)-2-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-16-hydroxy-8,20-dimethoxy-13-methyl-14-oxo-N-pyridin-3-ylsulfonyl-2,13-diazatricyclo[15.3.1.04,7]henicosa-1(20),9,17(21),18-tetraene-16-carboxamide has a molecular weight of 765.37 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R,8S,9E,16R)-2-[[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-16-hydroxy-8,20-dimethoxy-13-methyl-14-oxo-N-pyridin-3-ylsulfonyl-2,13-diazatricyclo[15.3.1.04,7]henicosa-1(20),9,17(21),18-tetraene-16-carboxamide is sourced from PubChem (CID 167297175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).