(3R,6S,9R,11S,19S,23R,29Z)-N-cyclopropylsulfonyl-36-ethoxy-32-methoxy-7,21,40-trioxo-2,22-dioxa-5,8,20,35-tetrazaheptacyclo[29.6.2.13,6.15,19.09,11.023,27.034,38]hentetraconta-1(37),29,31(39),32,34(38),35-hexaene-9-carboxamide

C42H55N5O10S — CID 25195770

About (3R,6S,9R,11S,19S,23R,29Z)-N-cyclopropylsulfonyl-36-ethoxy-32-methoxy-7,21,40-trioxo-2,22-dioxa-5,8,20,35-tetrazaheptacyclo[29.6.2.13,6.15,19.09,11.023,27.034,38]hentetraconta-1(37),29,31(39),32,34(38),35-hexaene-9-carboxamide

(3R,6S,9R,11S,19S,23R,29Z)-N-cyclopropylsulfonyl-36-ethoxy-32-methoxy-7,21,40-trioxo-2,22-dioxa-5,8,20,35-tetrazaheptacyclo[29.6.2.13,6.15,19.09,11.023,27.034,38]hentetraconta-1(37),29,31(39),32,34(38),35-hexaene-9-carboxamide (PubChem CID 25195770) has the molecular formula C42H55N5O10S and a molecular weight of 821.99 g/mol. Its IUPAC name is (3R,6S,9R,11S,19S,23R,29Z)-N-cyclopropylsulfonyl-36-ethoxy-32-methoxy-7,21,40-trioxo-2,22-dioxa-5,8,20,35-tetrazaheptacyclo[29.6.2.13,6.15,19.09,11.023,27.034,38]hentetraconta-1(37),29,31(39),32,34(38),35-hexaene-9-carboxamide.

Molecular Properties

• Compound Name: (3R,6S,9R,11S,19S,23R,29Z)-N-cyclopropylsulfonyl-36-ethoxy-32-methoxy-7,21,40-trioxo-2,22-dioxa-5,8,20,35-tetrazaheptacyclo[29.6.2.13,6.15,19.09,11.023,27.034,38]hentetraconta-1(37),29,31(39),32,34(38),35-hexaene-9-carboxamide
• PubChem CID: 25195770
• Molecular Formula: C42H55N5O10S
• Molecular Weight: 821.99 g/mol
• Exact Mass: 821.37
• IUPAC Name: (3R,6S,9R,11S,19S,23R,29Z)-N-cyclopropylsulfonyl-36-ethoxy-32-methoxy-7,21,40-trioxo-2,22-dioxa-5,8,20,35-tetrazaheptacyclo[29.6.2.13,6.15,19.09,11.023,27.034,38]hentetraconta-1(37),29,31(39),32,34(38),35-hexaene-9-carboxamide
• SMILES: CCOc1cc2c3cc(c(OC)cc3n1)/C=C\CC1CCC[C@H]1OC(=O)N[C@H]1CCCCCCC[C@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@H](CN3C1=O)O2
• InChI: InChI=1S/C42H55N5O10S/c1-3-55-37-22-36-30-19-26(35(54-2)21-32(30)43-37)13-9-11-25-12-10-16-34(25)57-41(51)44-31-15-8-6-4-5-7-14-27-23-42(27,40(50)46-58(52,53)29-17-18-29)45-38(48)33-20-28(56-36)24-47(33)39(31)49/h9,13,19,21-22,25,27-29,31,33-34H,3-8,10-12,14-18,20,23-24H2,1-2H3,(H,44,51)(H,45,48)(H,46,50)/b13-9-/t25?,27-,28+,31-,33-,34+,42+/m0/s1
• InChIKey: VOPKEJFLBFWJNM-RUHNHWKYSA-N
• XLogP: 4.90
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.99
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,11S,19S,23R,29Z)-N-cyclopropylsulfonyl-36-ethoxy-32-methoxy-7,21,40-trioxo-2,22-dioxa-5,8,20,35-tetrazaheptacyclo[29.6.2.13,6.15,19.09,11.023,27.034,38]hentetraconta-1(37),29,31(39),32,34(38),35-hexaene-9-carboxamide?

The IUPAC name of (3R,6S,9R,11S,19S,23R,29Z)-N-cyclopropylsulfonyl-36-ethoxy-32-methoxy-7,21,40-trioxo-2,22-dioxa-5,8,20,35-tetrazaheptacyclo[29.6.2.13,6.15,19.09,11.023,27.034,38]hentetraconta-1(37),29,31(39),32,34(38),35-hexaene-9-carboxamide (CID 25195770) is (3R,6S,9R,11S,19S,23R,29Z)-N-cyclopropylsulfonyl-36-ethoxy-32-methoxy-7,21,40-trioxo-2,22-dioxa-5,8,20,35-tetrazaheptacyclo[29.6.2.13,6.15,19.09,11.023,27.034,38]hentetraconta-1(37),29,31(39),32,34(38),35-hexaene-9-carboxamide.

What is the SMILES notation for (3R,6S,9R,11S,19S,23R,29Z)-N-cyclopropylsulfonyl-36-ethoxy-32-methoxy-7,21,40-trioxo-2,22-dioxa-5,8,20,35-tetrazaheptacyclo[29.6.2.13,6.15,19.09,11.023,27.034,38]hentetraconta-1(37),29,31(39),32,34(38),35-hexaene-9-carboxamide?

The canonical SMILES for (3R,6S,9R,11S,19S,23R,29Z)-N-cyclopropylsulfonyl-36-ethoxy-32-methoxy-7,21,40-trioxo-2,22-dioxa-5,8,20,35-tetrazaheptacyclo[29.6.2.13,6.15,19.09,11.023,27.034,38]hentetraconta-1(37),29,31(39),32,34(38),35-hexaene-9-carboxamide is CCOc1cc2c3cc(c(OC)cc3n1)/C=C\CC1CCC[C@H]1OC(=O)N[C@H]1CCCCCCC[C@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@H](CN3C1=O)O2.

What is the InChIKey of (3R,6S,9R,11S,19S,23R,29Z)-N-cyclopropylsulfonyl-36-ethoxy-32-methoxy-7,21,40-trioxo-2,22-dioxa-5,8,20,35-tetrazaheptacyclo[29.6.2.13,6.15,19.09,11.023,27.034,38]hentetraconta-1(37),29,31(39),32,34(38),35-hexaene-9-carboxamide?

The InChIKey is VOPKEJFLBFWJNM-RUHNHWKYSA-N. The full InChI is InChI=1S/C42H55N5O10S/c1-3-55-37-22-36-30-19-26(35(54-2)21-32(30)43-37)13-9-11-25-12-10-16-34(25)57-41(51)44-31-15-8-6-4-5-7-14-27-23-42(27,40(50)46-58(52,53)29-17-18-29)45-38(48)33-20-28(56-36)24-47(33)39(31)49/h9,13,19,21-22,25,27-29,31,33-34H,3-8,10-12,14-18,20,23-24H2,1-2H3,(H,44,51)(H,45,48)(H,46,50)/b13-9-/t25?,27-,28+,31-,33-,34+,42+/m0/s1.

What are the key properties of (3R,6S,9R,11S,19S,23R,29Z)-N-cyclopropylsulfonyl-36-ethoxy-32-methoxy-7,21,40-trioxo-2,22-dioxa-5,8,20,35-tetrazaheptacyclo[29.6.2.13,6.15,19.09,11.023,27.034,38]hentetraconta-1(37),29,31(39),32,34(38),35-hexaene-9-carboxamide?

(3R,6S,9R,11S,19S,23R,29Z)-N-cyclopropylsulfonyl-36-ethoxy-32-methoxy-7,21,40-trioxo-2,22-dioxa-5,8,20,35-tetrazaheptacyclo[29.6.2.13,6.15,19.09,11.023,27.034,38]hentetraconta-1(37),29,31(39),32,34(38),35-hexaene-9-carboxamide has a molecular weight of 821.99 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,11S,19S,23R,29Z)-N-cyclopropylsulfonyl-36-ethoxy-32-methoxy-7,21,40-trioxo-2,22-dioxa-5,8,20,35-tetrazaheptacyclo[29.6.2.13,6.15,19.09,11.023,27.034,38]hentetraconta-1(37),29,31(39),32,34(38),35-hexaene-9-carboxamide is sourced from PubChem (CID 25195770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).