(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-28-methyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,14-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-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;tetrakis(vanadium)

C129H164F8N16O24V4-4 — CID 161383680

IUPAC(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-28-methyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,14-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-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;tetrakis(vanadium)
SMILESCC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC4CC4[C@H]3CCCC(F)C(F)c3nc4ccc(OC)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@]3(C)CCC[C@H]3CCCC(F)C(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2C[C@H]2CCCC(F)C3F)[C@H]([C-]=O)[C@@H]1C.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)C[C@H]2CCCC(F)C3F)[C@H]([C-]=O)[C@@H]1C.[V].[V].[V].[V]
InChIInChI=1S/C34H43F2N4O6.C34H45F2N4O6.C31H39F2N4O6.C30H37F2N4O6.4V/c1-6-19-25(16-41)40-15-27(19)45-31-29(37-23-11-10-18(44-5)14-24(23)38-31)28(36)22(35)9-7-8-20-21-12-17(21)13-26(20)46-33(43)39-30(32(40)42)34(2,3)4;1-7-21-25(18-41)40-17-26(21)45-30-28(37-23-14-13-20(44-6)16-24(23)38-30)27(36)22(35)12-8-10-19-11-9-15-34(19,5)46-32(43)39-29(31(40)42)33(2,3)4;1-16-22(15-38)37-14-23(16)42-27-25(34-20-11-10-18(41-6)12-21(20)35-27)24(33)19(32)9-7-8-17-13-31(17,5)43-29(40)36-26(28(37)39)30(2,3)4;1-15-21(14-37)36-13-23(15)41-27-25(33-19-10-9-17(40-5)12-20(19)34-27)24(32)18(31)8-6-7-16-11-22(16)42-29(39)35-26(28(36)38)30(2,3)4;;;;/h10-11,14,17,19-22,25-28,30H,6-9,12-13,15H2,1-5H3,(H,39,43);13-14,16,19,21-22,25-27,29H,7-12,15,17H2,1-6H3,(H,39,43);10-12,16-17,19,22-24,26H,7-9,13-14H2,1-6H3,(H,36,40);9-10,12,15-16,18,21-24,26H,6-8,11,13H2,1-5H3,(H,35,39);;;;/q4*-1;;;;/t17?,19-,20+,21?,22?,25+,26+,27-,28?,30+;19-,21+,22?,25-,26+,27?,29-,34-;16-,17+,19?,22+,23-,24?,26+,31+;15-,16+,18?,21+,22+,23-,24?,26+;;;;/m0100..../s1
InChIKeyDHDKIHBQRAOVTE-DGORZCCESA-N
MW2678.58 g/mol
LogP20.58
Rot. Bonds10

About (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-28-methyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,14-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-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;tetrakis(vanadium)

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-28-methyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,14-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-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;tetrakis(vanadium) (PubChem CID 161383680) has the molecular formula C129H164F8N16O24V4-4 and a molecular weight of 2678.58 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-28-methyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,14-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-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;tetrakis(vanadium).

Molecular Properties

Compound Name(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-28-methyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,14-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-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;tetrakis(vanadium)
PubChem CID161383680
Molecular FormulaC129H164F8N16O24V4-4
Molecular Weight2678.58 g/mol
Exact Mass2676.98
IUPAC Name(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-28-methyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,14-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-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;tetrakis(vanadium)
SMILESCC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC4CC4[C@H]3CCCC(F)C(F)c3nc4ccc(OC)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@]3(C)CCC[C@H]3CCCC(F)C(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2C[C@H]2CCCC(F)C3F)[C@H]([C-]=O)[C@@H]1C.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)C[C@H]2CCCC(F)C3F)[C@H]([C-]=O)[C@@H]1C.[V].[V].[V].[V]
InChIInChI=1S/C34H43F2N4O6.C34H45F2N4O6.C31H39F2N4O6.C30H37F2N4O6.4V/c1-6-19-25(16-41)40-15-27(19)45-31-29(37-23-11-10-18(44-5)14-24(23)38-31)28(36)22(35)9-7-8-20-21-12-17(21)13-26(20)46-33(43)39-30(32(40)42)34(2,3)4;1-7-21-25(18-41)40-17-26(21)45-30-28(37-23-14-13-20(44-6)16-24(23)38-30)27(36)22(35)12-8-10-19-11-9-15-34(19,5)46-32(43)39-29(31(40)42)33(2,3)4;1-16-22(15-38)37-14-23(16)42-27-25(34-20-11-10-18(41-6)12-21(20)35-27)24(33)19(32)9-7-8-17-13-31(17,5)43-29(40)36-26(28(37)39)30(2,3)4;1-15-21(14-37)36-13-23(15)41-27-25(33-19-10-9-17(40-5)12-20(19)34-27)24(32)18(31)8-6-7-16-11-22(16)42-29(39)35-26(28(36)38)30(2,3)4;;;;/h10-11,14,17,19-22,25-28,30H,6-9,12-13,15H2,1-5H3,(H,39,43);13-14,16,19,21-22,25-27,29H,7-12,15,17H2,1-6H3,(H,39,43);10-12,16-17,19,22-24,26H,7-9,13-14H2,1-6H3,(H,36,40);9-10,12,15-16,18,21-24,26H,6-8,11,13H2,1-5H3,(H,35,39);;;;/q4*-1;;;;/t17?,19-,20+,21?,22?,25+,26+,27-,28?,30+;19-,21+,22?,25-,26+,27?,29-,34-;16-,17+,19?,22+,23-,24?,26+,31+;15-,16+,18?,21+,22+,23-,24?,26+;;;;/m0100..../s1
InChIKeyDHDKIHBQRAOVTE-DGORZCCESA-N
XLogP20.58
TPSA479.80 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds10
Heavy Atoms181
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002678.58
LogP ≤ 520.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-28-methyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,14-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-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;tetrakis(vanadium) with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-28-methyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,14-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-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;tetrakis(vanadium)?
The IUPAC name of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-28-methyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,14-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-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;tetrakis(vanadium) (CID 161383680) is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-28-methyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,14-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-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;tetrakis(vanadium).
What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-28-methyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,14-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-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;tetrakis(vanadium)?
The canonical SMILES for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-28-methyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,14-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-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;tetrakis(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]3CCCC(F)C(F)c3nc4ccc(OC)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@]3(C)CCC[C@H]3CCCC(F)C(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2C[C@H]2CCCC(F)C3F)[C@H]([C-]=O)[C@@H]1C.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]2(C)C[C@H]2CCCC(F)C3F)[C@H]([C-]=O)[C@@H]1C.[V].[V].[V].[V].
What is the InChIKey of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-28-methyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,14-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-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;tetrakis(vanadium)?
The InChIKey is DHDKIHBQRAOVTE-DGORZCCESA-N. The full InChI is InChI=1S/C34H43F2N4O6.C34H45F2N4O6.C31H39F2N4O6.C30H37F2N4O6.4V/c1-6-19-25(16-41)40-15-27(19)45-31-29(37-23-11-10-18(44-5)14-24(23)38-31)28(36)22(35)9-7-8-20-21-12-17(21)13-26(20)46-33(43)39-30(32(40)42)34(2,3)4;1-7-21-25(18-41)40-17-26(21)45-30-28(37-23-14-13-20(44-6)16-24(23)38-30)27(36)22(35)12-8-10-19-11-9-15-34(19,5)46-32(43)39-29(31(40)42)33(2,3)4;1-16-22(15-38)37-14-23(16)42-27-25(34-20-11-10-18(41-6)12-21(20)35-27)24(33)19(32)9-7-8-17-13-31(17,5)43-29(40)36-26(28(37)39)30(2,3)4;1-15-21(14-37)36-13-23(15)41-27-25(33-19-10-9-17(40-5)12-20(19)34-27)24(32)18(31)8-6-7-16-11-22(16)42-29(39)35-26(28(36)38)30(2,3)4;;;;/h10-11,14,17,19-22,25-28,30H,6-9,12-13,15H2,1-5H3,(H,39,43);13-14,16,19,21-22,25-27,29H,7-12,15,17H2,1-6H3,(H,39,43);10-12,16-17,19,22-24,26H,7-9,13-14H2,1-6H3,(H,36,40);9-10,12,15-16,18,21-24,26H,6-8,11,13H2,1-5H3,(H,35,39);;;;/q4*-1;;;;/t17?,19-,20+,21?,22?,25+,26+,27-,28?,30+;19-,21+,22?,25-,26+,27?,29-,34-;16-,17+,19?,22+,23-,24?,26+,31+;15-,16+,18?,21+,22+,23-,24?,26+;;;;/m0100..../s1.
What are the key properties of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-28-methyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,14-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-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;tetrakis(vanadium)?
(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-28-methyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,14-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-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;tetrakis(vanadium) has a molecular weight of 2678.58 g/mol, XLogP of 20.58, 10 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-20,28-dimethyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,14-difluoro-7-methoxy-28-methyl-27-(oxomethyl)-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;(1R,18S,22R,26S,29S,30S)-26-tert-butyl-30-ethyl-13,14-difluoro-7-methoxy-22-methyl-29-(oxomethyl)-2,23-dioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-13,14-difluoro-7-methoxy-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;tetrakis(vanadium) is sourced from PubChem (CID 161383680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).