(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-13,13-difluoro-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;tris(vanadium)

C101H125F8N12O18V3-3 — CID 159334577

About (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-13,13-difluoro-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;tris(vanadium)

(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-13,13-difluoro-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;tris(vanadium) (PubChem CID 159334577) has the molecular formula C101H125F8N12O18V3-3 and a molecular weight of 2099.99 g/mol. Its IUPAC name is (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-13,13-difluoro-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;tris(vanadium).

Molecular Properties

• Compound Name: (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-13,13-difluoro-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;tris(vanadium)
• PubChem CID: 159334577
• Molecular Formula: C101H125F8N12O18V3-3
• Molecular Weight: 2099.99 g/mol
• Exact Mass: 2098.74
• IUPAC Name: (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-13,13-difluoro-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;tris(vanadium)
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC4CC4[C@H]3CCCCC(F)(F)c3nc4ccc(OC(F)F)cc4nc3O2)[C@@H]1[C-]=O.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC4CC4[C@H]3CCCCCc3nc4ccc(OC(F)F)cc4nc3O2)[C@@H]1[C-]=O.C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC4CC4[C@H]3CCCCCc3nc4ccc(OC(F)F)cc4nc3O2)[C@@H]1[C-]=O.[V].[V].[V]
• InChI: InChI=1S/C34H41F4N4O6.C34H43F2N4O6.C33H41F2N4O6.3V/c1-5-19-24(16-43)42-15-26(19)47-29-27(39-22-10-9-18(46-31(35)36)14-23(22)40-29)34(37,38)11-7-6-8-20-21-12-17(21)13-25(20)48-32(45)41-28(30(42)44)33(2,3)4;1-5-20-26(17-41)40-16-28(20)45-30-24(37-23-12-11-19(44-32(35)36)15-25(23)38-30)10-8-6-7-9-21-22-13-18(22)14-27(21)46-33(43)39-29(31(40)42)34(2,3)4;1-17-25(16-40)39-15-27(17)44-29-23(36-22-11-10-19(43-31(34)35)14-24(22)37-29)9-7-5-6-8-20-21-12-18(21)13-26(20)45-32(42)38-28(30(39)41)33(2,3)4;;;/h9-10,14,17,19-21,24-26,28,31H,5-8,11-13,15H2,1-4H3,(H,41,45);11-12,15,18,20-22,26-29,32H,5-10,13-14,16H2,1-4H3,(H,39,43);10-11,14,17-18,20-21,25-28,31H,5-9,12-13,15H2,1-4H3,(H,38,42);;;/q3*-1;;;/t17?,19-,20+,21?,24+,25+,26-,28+;18?,20-,21+,22?,26+,27+,28-,29+;17-,18?,20+,21?,25+,26+,27-,28+;;;/m000.../s1
• InChIKey: VHKGTJFYONXAEL-WCRQZIGESA-N
• XLogP: 16.97
• TPSA: 359.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2099.99
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-13,13-difluoro-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;tris(vanadium)?

The IUPAC name of (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-13,13-difluoro-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;tris(vanadium) (CID 159334577) is (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-13,13-difluoro-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;tris(vanadium).

What is the SMILES notation for (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-13,13-difluoro-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;tris(vanadium)?

The canonical SMILES for (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-13,13-difluoro-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;tris(vanadium) is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC4CC4[C@H]3CCCCC(F)(F)c3nc4ccc(OC(F)F)cc4nc3O2)[C@@H]1[C-]=O.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC4CC4[C@H]3CCCCCc3nc4ccc(OC(F)F)cc4nc3O2)[C@@H]1[C-]=O.C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC4CC4[C@H]3CCCCCc3nc4ccc(OC(F)F)cc4nc3O2)[C@@H]1[C-]=O.[V].[V].[V].

What is the InChIKey of (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-13,13-difluoro-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;tris(vanadium)?

The InChIKey is VHKGTJFYONXAEL-WCRQZIGESA-N. The full InChI is InChI=1S/C34H41F4N4O6.C34H43F2N4O6.C33H41F2N4O6.3V/c1-5-19-24(16-43)42-15-26(19)47-29-27(39-22-10-9-18(46-31(35)36)14-23(22)40-29)34(37,38)11-7-6-8-20-21-12-17(21)13-25(20)48-32(45)41-28(30(42)44)33(2,3)4;1-5-20-26(17-41)40-16-28(20)45-30-24(37-23-12-11-19(44-32(35)36)15-25(23)38-30)10-8-6-7-9-21-22-13-18(22)14-27(21)46-33(43)39-29(31(40)42)34(2,3)4;1-17-25(16-40)39-15-27(17)44-29-23(36-22-11-10-19(43-31(34)35)14-24(22)37-29)9-7-5-6-8-20-21-12-18(21)13-26(20)45-32(42)38-28(30(39)41)33(2,3)4;;;/h9-10,14,17,19-21,24-26,28,31H,5-8,11-13,15H2,1-4H3,(H,41,45);11-12,15,18,20-22,26-29,32H,5-10,13-14,16H2,1-4H3,(H,39,43);10-11,14,17-18,20-21,25-28,31H,5-9,12-13,15H2,1-4H3,(H,38,42);;;/q3*-1;;;/t17?,19-,20+,21?,24+,25+,26-,28+;18?,20-,21+,22?,26+,27+,28-,29+;17-,18?,20+,21?,25+,26+,27-,28+;;;/m000.../s1.

What are the key properties of (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-13,13-difluoro-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;tris(vanadium)?

(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-13,13-difluoro-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;tris(vanadium) has a molecular weight of 2099.99 g/mol, XLogP of 16.97, 11 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-13,13-difluoro-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-ethyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-7-(difluoromethoxy)-31-methyl-30-(oxomethyl)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;tris(vanadium) is sourced from PubChem (CID 159334577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).