(8S,10R)-10-(9-acetyl-3-oxa-7,9-diazatricyclo[3.3.2.01,5]decane-7-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide

C39H46N4O7S — CID 59452516

About (8S,10R)-10-(9-acetyl-3-oxa-7,9-diazatricyclo[3.3.2.01,5]decane-7-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide

(8S,10R)-10-(9-acetyl-3-oxa-7,9-diazatricyclo[3.3.2.01,5]decane-7-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide (PubChem CID 59452516) has the molecular formula C39H46N4O7S and a molecular weight of 714.88 g/mol. Its IUPAC name is (8S,10R)-10-(9-acetyl-3-oxa-7,9-diazatricyclo[3.3.2.01,5]decane-7-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide.

Molecular Properties

• Compound Name: (8S,10R)-10-(9-acetyl-3-oxa-7,9-diazatricyclo[3.3.2.01,5]decane-7-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
• PubChem CID: 59452516
• Molecular Formula: C39H46N4O7S
• Molecular Weight: 714.88 g/mol
• Exact Mass: 714.31
• IUPAC Name: (8S,10R)-10-(9-acetyl-3-oxa-7,9-diazatricyclo[3.3.2.01,5]decane-7-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
• SMILES: COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1CC34COCC3(C1)N(C(C)=O)C4)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
• InChI: InChI=1S/C39H46N4O7S/c1-23(2)51(47,48)40-35(45)26-10-12-29-32(14-26)42-19-38(36(46)41-17-37-18-43(24(3)44)39(37,20-41)22-50-21-37)16-31(38)30-15-27(49-4)11-13-28(30)34(42)33(29)25-8-6-5-7-9-25/h10-15,23,25,31H,5-9,16-22H2,1-4H3,(H,40,45)/t31-,37?,38-,39?/m0/s1
• InChIKey: ZELPYNRGELFBDL-ITBMNYAVSA-N
• XLogP: 4.78
• TPSA: 127.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.88
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (8S,10R)-10-(9-acetyl-3-oxa-7,9-diazatricyclo[3.3.2.01,5]decane-7-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?

The IUPAC name of (8S,10R)-10-(9-acetyl-3-oxa-7,9-diazatricyclo[3.3.2.01,5]decane-7-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide (CID 59452516) is (8S,10R)-10-(9-acetyl-3-oxa-7,9-diazatricyclo[3.3.2.01,5]decane-7-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide.

What is the SMILES notation for (8S,10R)-10-(9-acetyl-3-oxa-7,9-diazatricyclo[3.3.2.01,5]decane-7-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?

The canonical SMILES for (8S,10R)-10-(9-acetyl-3-oxa-7,9-diazatricyclo[3.3.2.01,5]decane-7-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide is COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1CC34COCC3(C1)N(C(C)=O)C4)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.

What is the InChIKey of (8S,10R)-10-(9-acetyl-3-oxa-7,9-diazatricyclo[3.3.2.01,5]decane-7-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?

The InChIKey is ZELPYNRGELFBDL-ITBMNYAVSA-N. The full InChI is InChI=1S/C39H46N4O7S/c1-23(2)51(47,48)40-35(45)26-10-12-29-32(14-26)42-19-38(36(46)41-17-37-18-43(24(3)44)39(37,20-41)22-50-21-37)16-31(38)30-15-27(49-4)11-13-28(30)34(42)33(29)25-8-6-5-7-9-25/h10-15,23,25,31H,5-9,16-22H2,1-4H3,(H,40,45)/t31-,37?,38-,39?/m0/s1.

What are the key properties of (8S,10R)-10-(9-acetyl-3-oxa-7,9-diazatricyclo[3.3.2.01,5]decane-7-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?

(8S,10R)-10-(9-acetyl-3-oxa-7,9-diazatricyclo[3.3.2.01,5]decane-7-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide has a molecular weight of 714.88 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,10R)-10-(9-acetyl-3-oxa-7,9-diazatricyclo[3.3.2.01,5]decane-7-carbonyl)-19-cyclohexyl-5-methoxy-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide is sourced from PubChem (CID 59452516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).