(1R,18R,23R,27S,30S,31S)-31-ethyl-13,13-difluoro-7-methoxy-27-(1-methylcyclopentyl)-30-(oxomethyl)-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(3-methyloxetan-3-yl)-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;tris(vanadium)

C101H126F2N9O20V3-3 — CID 159839681

About (1R,18R,23R,27S,30S,31S)-31-ethyl-13,13-difluoro-7-methoxy-27-(1-methylcyclopentyl)-30-(oxomethyl)-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(3-methyloxetan-3-yl)-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;tris(vanadium)

(1R,18R,23R,27S,30S,31S)-31-ethyl-13,13-difluoro-7-methoxy-27-(1-methylcyclopentyl)-30-(oxomethyl)-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(3-methyloxetan-3-yl)-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;tris(vanadium) (PubChem CID 159839681) has the molecular formula C101H126F2N9O20V3-3 and a molecular weight of 1976.99 g/mol. Its IUPAC name is (1R,18R,23R,27S,30S,31S)-31-ethyl-13,13-difluoro-7-methoxy-27-(1-methylcyclopentyl)-30-(oxomethyl)-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(3-methyloxetan-3-yl)-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;tris(vanadium).

Molecular Properties

• Compound Name: (1R,18R,23R,27S,30S,31S)-31-ethyl-13,13-difluoro-7-methoxy-27-(1-methylcyclopentyl)-30-(oxomethyl)-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(3-methyloxetan-3-yl)-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;tris(vanadium)
• PubChem CID: 159839681
• Molecular Formula: C101H126F2N9O20V3-3
• Molecular Weight: 1976.99 g/mol
• Exact Mass: 1975.74
• IUPAC Name: (1R,18R,23R,27S,30S,31S)-31-ethyl-13,13-difluoro-7-methoxy-27-(1-methylcyclopentyl)-30-(oxomethyl)-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(3-methyloxetan-3-yl)-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;tris(vanadium)
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3(C)CCCC3)CC(=O)O[C@@H]3CC4CC4[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C2(C)COC2)CC(=O)O[C@@H]2CCC[C@H]2CCCCC3)[C@H]([C-]=O)[C@@H]1C.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C2(C)COC2)CC(=O)O[C@@H]2C[C@H]2CCCCC3)[C@H]([C-]=O)[C@@H]1C.[V].[V].[V]
• InChI: InChI=1S/C37H46F2N3O6.C33H42N3O7.C31H38N3O7.3V/c1-4-23-29(20-43)42-19-31(23)48-34-33(40-27-11-10-22(46-3)17-28(27)41-34)37(38,39)14-6-5-9-24-25-15-21(25)16-30(24)47-32(44)18-26(35(42)45)36(2)12-7-8-13-36;1-20-27(17-37)36-16-29(20)43-31-25(34-24-13-12-22(40-3)14-26(24)35-31)10-6-4-5-8-21-9-7-11-28(21)42-30(38)15-23(32(36)39)33(2)18-41-19-33;1-18-25(15-35)34-14-27(18)41-29-23(32-22-10-9-20(38-3)12-24(22)33-29)8-6-4-5-7-19-11-26(19)40-28(36)13-21(30(34)37)31(2)16-39-17-31;;;/h10-11,17,21,23-26,29-31H,4-9,12-16,18-19H2,1-3H3;12-14,20-21,23,27-29H,4-11,15-16,18-19H2,1-3H3;9-10,12,18-19,21,25-27H,4-8,11,13-14,16-17H2,1-3H3;;;/q3*-1;;;/t21?,23-,24+,25?,26+,29+,30+,31-;20-,21+,23+,27+,28+,29-;18-,19+,21+,25+,26+,27-;;;/m000.../s1
• InChIKey: UYFUVTHXCIGIJQ-UFTZWGCESA-N
• XLogP: 14.19
• TPSA: 342.22 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 10
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1976.99
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

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)-31-ethyl-13,13-difluoro-7-methoxy-27-(1-methylcyclopentyl)-30-(oxomethyl)-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(3-methyloxetan-3-yl)-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;tris(vanadium)?

The IUPAC name of (1R,18R,23R,27S,30S,31S)-31-ethyl-13,13-difluoro-7-methoxy-27-(1-methylcyclopentyl)-30-(oxomethyl)-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(3-methyloxetan-3-yl)-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;tris(vanadium) (CID 159839681) is (1R,18R,23R,27S,30S,31S)-31-ethyl-13,13-difluoro-7-methoxy-27-(1-methylcyclopentyl)-30-(oxomethyl)-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(3-methyloxetan-3-yl)-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;tris(vanadium).

What is the SMILES notation for (1R,18R,23R,27S,30S,31S)-31-ethyl-13,13-difluoro-7-methoxy-27-(1-methylcyclopentyl)-30-(oxomethyl)-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(3-methyloxetan-3-yl)-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;tris(vanadium)?

The canonical SMILES for (1R,18R,23R,27S,30S,31S)-31-ethyl-13,13-difluoro-7-methoxy-27-(1-methylcyclopentyl)-30-(oxomethyl)-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(3-methyloxetan-3-yl)-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;tris(vanadium) is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3(C)CCCC3)CC(=O)O[C@@H]3CC4CC4[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C2(C)COC2)CC(=O)O[C@@H]2CCC[C@H]2CCCCC3)[C@H]([C-]=O)[C@@H]1C.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C2(C)COC2)CC(=O)O[C@@H]2C[C@H]2CCCCC3)[C@H]([C-]=O)[C@@H]1C.[V].[V].[V].

What is the InChIKey of (1R,18R,23R,27S,30S,31S)-31-ethyl-13,13-difluoro-7-methoxy-27-(1-methylcyclopentyl)-30-(oxomethyl)-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(3-methyloxetan-3-yl)-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;tris(vanadium)?

The InChIKey is UYFUVTHXCIGIJQ-UFTZWGCESA-N. The full InChI is InChI=1S/C37H46F2N3O6.C33H42N3O7.C31H38N3O7.3V/c1-4-23-29(20-43)42-19-31(23)48-34-33(40-27-11-10-22(46-3)17-28(27)41-34)37(38,39)14-6-5-9-24-25-15-21(25)16-30(24)47-32(44)18-26(35(42)45)36(2)12-7-8-13-36;1-20-27(17-37)36-16-29(20)43-31-25(34-24-13-12-22(40-3)14-26(24)35-31)10-6-4-5-8-21-9-7-11-28(21)42-30(38)15-23(32(36)39)33(2)18-41-19-33;1-18-25(15-35)34-14-27(18)41-29-23(32-22-10-9-20(38-3)12-24(22)33-29)8-6-4-5-7-19-11-26(19)40-28(36)13-21(30(34)37)31(2)16-39-17-31;;;/h10-11,17,21,23-26,29-31H,4-9,12-16,18-19H2,1-3H3;12-14,20-21,23,27-29H,4-11,15-16,18-19H2,1-3H3;9-10,12,18-19,21,25-27H,4-8,11,13-14,16-17H2,1-3H3;;;/q3*-1;;;/t21?,23-,24+,25?,26+,29+,30+,31-;20-,21+,23+,27+,28+,29-;18-,19+,21+,25+,26+,27-;;;/m000.../s1.

What are the key properties of (1R,18R,23R,27S,30S,31S)-31-ethyl-13,13-difluoro-7-methoxy-27-(1-methylcyclopentyl)-30-(oxomethyl)-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(3-methyloxetan-3-yl)-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;tris(vanadium)?

(1R,18R,23R,27S,30S,31S)-31-ethyl-13,13-difluoro-7-methoxy-27-(1-methylcyclopentyl)-30-(oxomethyl)-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(3-methyloxetan-3-yl)-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;tris(vanadium) has a molecular weight of 1976.99 g/mol, XLogP of 14.19, 10 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,23R,27S,30S,31S)-31-ethyl-13,13-difluoro-7-methoxy-27-(1-methylcyclopentyl)-30-(oxomethyl)-2,24-dioxa-4,11,29-triazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione;(1R,18R,22R,26S,29S,30S)-7-methoxy-30-methyl-26-(3-methyloxetan-3-yl)-29-(oxomethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-24,27-dione;(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(3-methyloxetan-3-yl)-27-(oxomethyl)-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-22,25-dione;tris(vanadium) is sourced from PubChem (CID 159839681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).