(1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-20-methyl-24-(4-methyloxan-4-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;(1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-24-(4-methyloxan-4-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;bis(vanadium)

C69H90N6O14V2-2 — CID 161123086

About (1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-20-methyl-24-(4-methyloxan-4-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;(1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-24-(4-methyloxan-4-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;bis(vanadium)

(1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-20-methyl-24-(4-methyloxan-4-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;(1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-24-(4-methyloxan-4-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;bis(vanadium) (PubChem CID 161123086) has the molecular formula C69H90N6O14V2-2 and a molecular weight of 1329.39 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-20-methyl-24-(4-methyloxan-4-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;(1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-24-(4-methyloxan-4-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;bis(vanadium).

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-20-methyl-24-(4-methyloxan-4-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;(1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-24-(4-methyloxan-4-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;bis(vanadium)
• PubChem CID: 161123086
• Molecular Formula: C69H90N6O14V2-2
• Molecular Weight: 1329.39 g/mol
• Exact Mass: 1328.54
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-20-methyl-24-(4-methyloxan-4-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;(1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-24-(4-methyloxan-4-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;bis(vanadium)
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3(C)CCOCC3)CC(=O)O[C@@H]3C[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3(C)CCOCC3)CC(=O)O[C@]3(C)C[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.[V].[V]
• InChI: InChI=1S/C35H46N3O7.C34H44N3O7.2V/c1-5-24-29(21-39)38-20-30(24)44-32-27(36-26-12-11-23(42-4)17-28(26)37-32)10-8-6-7-9-22-19-35(22,3)45-31(40)18-25(33(38)41)34(2)13-15-43-16-14-34;1-4-23-28(20-38)37-19-30(23)44-32-26(35-25-11-10-22(41-3)17-27(25)36-32)9-7-5-6-8-21-16-29(21)43-31(39)18-24(33(37)40)34(2)12-14-42-15-13-34;;/h11-12,17,22,24-25,29-30H,5-10,13-16,18-20H2,1-4H3;10-11,17,21,23-24,28-30H,4-9,12-16,18-19H2,1-3H3;;/q2*-1;;/t22-,24+,25-,29-,30+,35-;21-,23+,24-,28-,29-,30+;;/m11../s1
• InChIKey: IGDYCTUDZJSCES-SCSWRLIYSA-N
• XLogP: 9.59
• TPSA: 234.30 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.39
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-20-methyl-24-(4-methyloxan-4-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;(1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-24-(4-methyloxan-4-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;bis(vanadium)?

The IUPAC name of (1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-20-methyl-24-(4-methyloxan-4-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;(1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-24-(4-methyloxan-4-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;bis(vanadium) (CID 161123086) is (1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-20-methyl-24-(4-methyloxan-4-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;(1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-24-(4-methyloxan-4-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;bis(vanadium).

What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-20-methyl-24-(4-methyloxan-4-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;(1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-24-(4-methyloxan-4-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;bis(vanadium)?

The canonical SMILES for (1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-20-methyl-24-(4-methyloxan-4-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;(1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-24-(4-methyloxan-4-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;bis(vanadium) is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3(C)CCOCC3)CC(=O)O[C@@H]3C[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3(C)CCOCC3)CC(=O)O[C@]3(C)C[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.[V].[V].

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-20-methyl-24-(4-methyloxan-4-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;(1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-24-(4-methyloxan-4-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;bis(vanadium)?

The InChIKey is IGDYCTUDZJSCES-SCSWRLIYSA-N. The full InChI is InChI=1S/C35H46N3O7.C34H44N3O7.2V/c1-5-24-29(21-39)38-20-30(24)44-32-27(36-26-12-11-23(42-4)17-28(26)37-32)10-8-6-7-9-22-19-35(22,3)45-31(40)18-25(33(38)41)34(2)13-15-43-16-14-34;1-4-23-28(20-38)37-19-30(23)44-32-26(35-25-11-10-22(41-3)17-27(25)36-32)9-7-5-6-8-21-16-29(21)43-31(39)18-24(33(37)40)34(2)12-14-42-15-13-34;;/h11-12,17,22,24-25,29-30H,5-10,13-16,18-20H2,1-4H3;10-11,17,21,23-24,28-30H,4-9,12-16,18-19H2,1-3H3;;/q2*-1;;/t22-,24+,25-,29-,30+,35-;21-,23+,24-,28-,29-,30+;;/m11../s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-20-methyl-24-(4-methyloxan-4-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;(1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-24-(4-methyloxan-4-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;bis(vanadium)?

(1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-20-methyl-24-(4-methyloxan-4-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;(1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-24-(4-methyloxan-4-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;bis(vanadium) has a molecular weight of 1329.39 g/mol, XLogP of 9.59, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-20-methyl-24-(4-methyloxan-4-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;(1R,18R,20R,24S,27S,28S)-28-ethyl-7-methoxy-24-(4-methyloxan-4-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;bis(vanadium) is sourced from PubChem (CID 161123086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).