(3R,5S,8S,15E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11,13,13-trimethyl-7,10-dioxo-2-oxa-6,9,11,27-tetrazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),15,17(29),18,20(28),21,23,25-octaene-5-carboxamide

C45H56N6O8S — CID 25253648

About (3R,5S,8S,15E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11,13,13-trimethyl-7,10-dioxo-2-oxa-6,9,11,27-tetrazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),15,17(29),18,20(28),21,23,25-octaene-5-carboxamide

(3R,5S,8S,15E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11,13,13-trimethyl-7,10-dioxo-2-oxa-6,9,11,27-tetrazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),15,17(29),18,20(28),21,23,25-octaene-5-carboxamide (PubChem CID 25253648) has the molecular formula C45H56N6O8S and a molecular weight of 841.04 g/mol. Its IUPAC name is (3R,5S,8S,15E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11,13,13-trimethyl-7,10-dioxo-2-oxa-6,9,11,27-tetrazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),15,17(29),18,20(28),21,23,25-octaene-5-carboxamide.

Molecular Properties

• Compound Name: (3R,5S,8S,15E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11,13,13-trimethyl-7,10-dioxo-2-oxa-6,9,11,27-tetrazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),15,17(29),18,20(28),21,23,25-octaene-5-carboxamide
• PubChem CID: 25253648
• Molecular Formula: C45H56N6O8S
• Molecular Weight: 841.04 g/mol
• Exact Mass: 840.39
• IUPAC Name: (3R,5S,8S,15E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11,13,13-trimethyl-7,10-dioxo-2-oxa-6,9,11,27-tetrazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),15,17(29),18,20(28),21,23,25-octaene-5-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N(C)CC(C)(C)C/C=C\c1cc3c(nc4ccccc4c3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C45H56N6O8S/c1-6-29-24-45(29,42(54)49-60(56,57)31-18-19-31)48-39(52)36-22-30-25-51(36)41(53)38(27-13-8-7-9-14-27)47-43(55)50(4)26-44(2,3)20-12-15-28-21-34-33(23-37(28)58-5)32-16-10-11-17-35(32)46-40(34)59-30/h6,10-12,15-17,21,23,27,29-31,36,38H,1,7-9,13-14,18-20,22,24-26H2,2-5H3,(H,47,55)(H,48,52)(H,49,54)/b15-12-/t29-,30-,36+,38+,45-/m1/s1
• InChIKey: LMSKWZNYASUNQM-BBJZGGOESA-N
• XLogP: 5.45
• TPSA: 176.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.04
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,15E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11,13,13-trimethyl-7,10-dioxo-2-oxa-6,9,11,27-tetrazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),15,17(29),18,20(28),21,23,25-octaene-5-carboxamide?

The IUPAC name of (3R,5S,8S,15E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11,13,13-trimethyl-7,10-dioxo-2-oxa-6,9,11,27-tetrazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),15,17(29),18,20(28),21,23,25-octaene-5-carboxamide (CID 25253648) is (3R,5S,8S,15E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11,13,13-trimethyl-7,10-dioxo-2-oxa-6,9,11,27-tetrazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),15,17(29),18,20(28),21,23,25-octaene-5-carboxamide.

What is the SMILES notation for (3R,5S,8S,15E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11,13,13-trimethyl-7,10-dioxo-2-oxa-6,9,11,27-tetrazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),15,17(29),18,20(28),21,23,25-octaene-5-carboxamide?

The canonical SMILES for (3R,5S,8S,15E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11,13,13-trimethyl-7,10-dioxo-2-oxa-6,9,11,27-tetrazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),15,17(29),18,20(28),21,23,25-octaene-5-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)N(C)CC(C)(C)C/C=C\c1cc3c(nc4ccccc4c3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (3R,5S,8S,15E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11,13,13-trimethyl-7,10-dioxo-2-oxa-6,9,11,27-tetrazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),15,17(29),18,20(28),21,23,25-octaene-5-carboxamide?

The InChIKey is LMSKWZNYASUNQM-BBJZGGOESA-N. The full InChI is InChI=1S/C45H56N6O8S/c1-6-29-24-45(29,42(54)49-60(56,57)31-18-19-31)48-39(52)36-22-30-25-51(36)41(53)38(27-13-8-7-9-14-27)47-43(55)50(4)26-44(2,3)20-12-15-28-21-34-33(23-37(28)58-5)32-16-10-11-17-35(32)46-40(34)59-30/h6,10-12,15-17,21,23,27,29-31,36,38H,1,7-9,13-14,18-20,22,24-26H2,2-5H3,(H,47,55)(H,48,52)(H,49,54)/b15-12-/t29-,30-,36+,38+,45-/m1/s1.

What are the key properties of (3R,5S,8S,15E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11,13,13-trimethyl-7,10-dioxo-2-oxa-6,9,11,27-tetrazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),15,17(29),18,20(28),21,23,25-octaene-5-carboxamide?

(3R,5S,8S,15E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11,13,13-trimethyl-7,10-dioxo-2-oxa-6,9,11,27-tetrazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),15,17(29),18,20(28),21,23,25-octaene-5-carboxamide has a molecular weight of 841.04 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8S,15E)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-11,13,13-trimethyl-7,10-dioxo-2-oxa-6,9,11,27-tetrazapentacyclo[15.10.2.13,6.020,28.021,26]triaconta-1(27),15,17(29),18,20(28),21,23,25-octaene-5-carboxamide is sourced from PubChem (CID 25253648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).