ethyl (8S,10R)-19-cyclohexyl-5-methoxy-15-(prop-1-en-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate

C32H36N2O6S — CID 59452553

About ethyl (8S,10R)-19-cyclohexyl-5-methoxy-15-(prop-1-en-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate

ethyl (8S,10R)-19-cyclohexyl-5-methoxy-15-(prop-1-en-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate (PubChem CID 59452553) has the molecular formula C32H36N2O6S and a molecular weight of 576.72 g/mol. Its IUPAC name is ethyl (8S,10R)-19-cyclohexyl-5-methoxy-15-(prop-1-en-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate.

Molecular Properties

• Compound Name: ethyl (8S,10R)-19-cyclohexyl-5-methoxy-15-(prop-1-en-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate
• PubChem CID: 59452553
• Molecular Formula: C32H36N2O6S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.23
• IUPAC Name: ethyl (8S,10R)-19-cyclohexyl-5-methoxy-15-(prop-1-en-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate
• SMILES: C=C(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@]1(C(=O)OCC)C[C@H]1c1cc(OC)ccc1-3
• InChI: InChI=1S/C32H36N2O6S/c1-5-40-31(36)32-17-26(32)25-16-22(39-4)12-14-23(25)29-28(20-9-7-6-8-10-20)24-13-11-21(15-27(24)34(29)18-32)30(35)33-41(37,38)19(2)3/h11-16,20,26H,2,5-10,17-18H2,1,3-4H3,(H,33,35)/t26-,32-/m0/s1
• InChIKey: IEPPZGSWRZVSOY-IEWVHIKDSA-N
• XLogP: 6.01
• TPSA: 103.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (8S,10R)-19-cyclohexyl-5-methoxy-15-(prop-1-en-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate?

The IUPAC name of ethyl (8S,10R)-19-cyclohexyl-5-methoxy-15-(prop-1-en-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate (CID 59452553) is ethyl (8S,10R)-19-cyclohexyl-5-methoxy-15-(prop-1-en-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate.

What is the SMILES notation for ethyl (8S,10R)-19-cyclohexyl-5-methoxy-15-(prop-1-en-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate?

The canonical SMILES for ethyl (8S,10R)-19-cyclohexyl-5-methoxy-15-(prop-1-en-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate is C=C(C)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@]1(C(=O)OCC)C[C@H]1c1cc(OC)ccc1-3.

What is the InChIKey of ethyl (8S,10R)-19-cyclohexyl-5-methoxy-15-(prop-1-en-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate?

The InChIKey is IEPPZGSWRZVSOY-IEWVHIKDSA-N. The full InChI is InChI=1S/C32H36N2O6S/c1-5-40-31(36)32-17-26(32)25-16-22(39-4)12-14-23(25)29-28(20-9-7-6-8-10-20)24-13-11-21(15-27(24)34(29)18-32)30(35)33-41(37,38)19(2)3/h11-16,20,26H,2,5-10,17-18H2,1,3-4H3,(H,33,35)/t26-,32-/m0/s1.

What are the key properties of ethyl (8S,10R)-19-cyclohexyl-5-methoxy-15-(prop-1-en-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate?

ethyl (8S,10R)-19-cyclohexyl-5-methoxy-15-(prop-1-en-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate has a molecular weight of 576.72 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (8S,10R)-19-cyclohexyl-5-methoxy-15-(prop-1-en-2-ylsulfonylcarbamoyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-10-carboxylate is sourced from PubChem (CID 59452553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).