(6R,8S,11R,19Z)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-15,15-dimethyl-10,13-dioxo-3,4,5,9,12,14,27-heptazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide

C37H51N9O7S — CID 42629256

About (6R,8S,11R,19Z)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-15,15-dimethyl-10,13-dioxo-3,4,5,9,12,14,27-heptazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide

(6R,8S,11R,19Z)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-15,15-dimethyl-10,13-dioxo-3,4,5,9,12,14,27-heptazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide (PubChem CID 42629256) has the molecular formula C37H51N9O7S and a molecular weight of 765.94 g/mol. Its IUPAC name is (6R,8S,11R,19Z)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-15,15-dimethyl-10,13-dioxo-3,4,5,9,12,14,27-heptazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (6R,8S,11R,19Z)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-15,15-dimethyl-10,13-dioxo-3,4,5,9,12,14,27-heptazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide
• PubChem CID: 42629256
• Molecular Formula: C37H51N9O7S
• Molecular Weight: 765.94 g/mol
• Exact Mass: 765.36
• IUPAC Name: (6R,8S,11R,19Z)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-15,15-dimethyl-10,13-dioxo-3,4,5,9,12,14,27-heptazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide
• SMILES: C=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](C(C)(C)C)NC(=O)NC(C)(C)CCC/C=C\c1cc(ccc1OC)-c1nnn2n1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H51N9O7S/c1-8-24-20-37(24,33(49)43-54(51,52)26-14-15-26)39-31(47)27-19-25-21-45(27)32(48)29(35(2,3)4)38-34(50)40-36(5,6)17-11-9-10-12-22-18-23(13-16-28(22)53-7)30-41-44-46(25)42-30/h8,10,12-13,16,18,24-27,29H,1,9,11,14-15,17,19-21H2,2-7H3,(H,39,47)(H,43,49)(H2,38,40,50)/b12-10-/t24-,25+,27-,29-,37-/m0/s1
• InChIKey: PCQCIXLJDMMUES-UJJQTBRXSA-N
• XLogP: 2.85
• TPSA: 206.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.94
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,8S,11R,19Z)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-15,15-dimethyl-10,13-dioxo-3,4,5,9,12,14,27-heptazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide?

The IUPAC name of (6R,8S,11R,19Z)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-15,15-dimethyl-10,13-dioxo-3,4,5,9,12,14,27-heptazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide (CID 42629256) is (6R,8S,11R,19Z)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-15,15-dimethyl-10,13-dioxo-3,4,5,9,12,14,27-heptazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide.

What is the SMILES notation for (6R,8S,11R,19Z)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-15,15-dimethyl-10,13-dioxo-3,4,5,9,12,14,27-heptazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide?

The canonical SMILES for (6R,8S,11R,19Z)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-15,15-dimethyl-10,13-dioxo-3,4,5,9,12,14,27-heptazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide is C=C[C@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](C(C)(C)C)NC(=O)NC(C)(C)CCC/C=C\c1cc(ccc1OC)-c1nnn2n1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (6R,8S,11R,19Z)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-15,15-dimethyl-10,13-dioxo-3,4,5,9,12,14,27-heptazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide?

The InChIKey is PCQCIXLJDMMUES-UJJQTBRXSA-N. The full InChI is InChI=1S/C37H51N9O7S/c1-8-24-20-37(24,33(49)43-54(51,52)26-14-15-26)39-31(47)27-19-25-21-45(27)32(48)29(35(2,3)4)38-34(50)40-36(5,6)17-11-9-10-12-22-18-23(13-16-28(22)53-7)30-41-44-46(25)42-30/h8,10,12-13,16,18,24-27,29H,1,9,11,14-15,17,19-21H2,2-7H3,(H,39,47)(H,43,49)(H2,38,40,50)/b12-10-/t24-,25+,27-,29-,37-/m0/s1.

What are the key properties of (6R,8S,11R,19Z)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-15,15-dimethyl-10,13-dioxo-3,4,5,9,12,14,27-heptazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide?

(6R,8S,11R,19Z)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-15,15-dimethyl-10,13-dioxo-3,4,5,9,12,14,27-heptazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide has a molecular weight of 765.94 g/mol, XLogP of 2.85, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8S,11R,19Z)-11-tert-butyl-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-methoxy-15,15-dimethyl-10,13-dioxo-3,4,5,9,12,14,27-heptazatetracyclo[19.3.1.12,5.16,9]heptacosa-1(25),2(27),3,19,21,23-hexaene-8-carboxamide is sourced from PubChem (CID 42629256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).