(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;trans-(1R,2S)-1-[2-[(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C74H89N9O14S — CID 159121315

About (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;trans-(1R,2S)-1-[2-[(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;trans-(1R,2S)-1-[2-[(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 159121315) has the molecular formula C74H89N9O14S and a molecular weight of 1360.64 g/mol. Its IUPAC name is (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;trans-(1R,2S)-1-[2-[(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;trans-(1R,2S)-1-[2-[(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 159121315
• Molecular Formula: C74H89N9O14S
• Molecular Weight: 1360.64 g/mol
• Exact Mass: 1359.62
• IUPAC Name: (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;trans-(1R,2S)-1-[2-[(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCc1cccc(c1)-c1nc3ccccc3nc1O2)C(=O)NS(=O)(=O)C1CC1.CC1(C)CCc2cccc(c2)-c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1
• InChI: InChI=1S/C42H51N5O8S.C32H38N4O6/c1-7-27-21-42(27,38(50)46-56(52,53)29-15-16-29)22-33(48)32-20-28-23-47(32)37(49)35(40(2,3)4)45-39(51)54-24-41(5,6)18-17-25-11-10-12-26(19-25)34-36(55-28)44-31-14-9-8-13-30(31)43-34;1-31(2,3)26-28(37)36-17-21(16-24(36)29(38)39)42-27-25(33-22-11-6-7-12-23(22)34-27)20-10-8-9-19(15-20)13-14-32(4,5)18-41-30(40)35-26/h7-14,19,27-29,32,35H,1,15-18,20-24H2,2-6H3,(H,45,51)(H,46,50);6-12,15,21,24,26H,13-14,16-18H2,1-5H3,(H,35,40)(H,38,39)/t27-,28-,32+,35-,42-;21-,24+,26-/m11/s1
• InChIKey: KFSNTCZLRMJMOX-YKOIKGLQSA-N
• XLogP: 10.36
• TPSA: 304.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1360.64
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;trans-(1R,2S)-1-[2-[(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;trans-(1R,2S)-1-[2-[(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 159121315) is (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;trans-(1R,2S)-1-[2-[(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;trans-(1R,2S)-1-[2-[(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;trans-(1R,2S)-1-[2-[(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCc1cccc(c1)-c1nc3ccccc3nc1O2)C(=O)NS(=O)(=O)C1CC1.CC1(C)CCc2cccc(c2)-c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)O)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC1.

What is the InChIKey of (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;trans-(1R,2S)-1-[2-[(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is KFSNTCZLRMJMOX-YKOIKGLQSA-N. The full InChI is InChI=1S/C42H51N5O8S.C32H38N4O6/c1-7-27-21-42(27,38(50)46-56(52,53)29-15-16-29)22-33(48)32-20-28-23-47(32)37(49)35(40(2,3)4)45-39(51)54-24-41(5,6)18-17-25-11-10-12-26(19-25)34-36(55-28)44-31-14-9-8-13-30(31)43-34;1-31(2,3)26-28(37)36-17-21(16-24(36)29(38)39)42-27-25(33-22-11-6-7-12-23(22)34-27)20-10-8-9-19(15-20)13-14-32(4,5)18-41-30(40)35-26/h7-14,19,27-29,32,35H,1,15-18,20-24H2,2-6H3,(H,45,51)(H,46,50);6-12,15,21,24,26H,13-14,16-18H2,1-5H3,(H,35,40)(H,38,39)/t27-,28-,32+,35-,42-;21-,24+,26-/m11/s1.

What are the key properties of (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;trans-(1R,2S)-1-[2-[(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;trans-(1R,2S)-1-[2-[(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 1360.64 g/mol, XLogP of 10.36, 8 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaene-15-carboxylic acid;trans-(1R,2S)-1-[2-[(13R,15S,18S)-18-tert-butyl-23,23-dimethyl-17,20-dioxo-12,21-dioxa-3,10,16,19-tetrazapentacyclo[24.3.1.113,16.02,11.04,9]hentriaconta-1(29),2,4,6,8,10,26(30),27-octaen-15-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 159121315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).