(1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-23-methyl-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;(1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;bis(vanadium)

C63H76F4N8O14V2-2 — CID 160786965

About (1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-23-methyl-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;(1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;bis(vanadium)

(1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-23-methyl-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;(1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;bis(vanadium) (PubChem CID 160786965) has the molecular formula C63H76F4N8O14V2-2 and a molecular weight of 1347.22 g/mol. Its IUPAC name is (1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-23-methyl-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;(1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;bis(vanadium).

Molecular Properties

• Compound Name: (1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-23-methyl-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;(1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;bis(vanadium)
• PubChem CID: 160786965
• Molecular Formula: C63H76F4N8O14V2-2
• Molecular Weight: 1347.22 g/mol
• Exact Mass: 1346.43
• IUPAC Name: (1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-23-methyl-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;(1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;bis(vanadium)
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCCc3nc4ccc5c(c4nc3O2)OC(F)(F)O5)[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)C[C@H]3CCCCCc3nc4ccc5c(c4nc3O2)OC(F)(F)O5)[C@@H]1[C-]=O.[V].[V]
• InChI: InChI=1S/C32H39F2N4O7.C31H37F2N4O7.2V/c1-6-18-21(16-39)38-15-23(18)42-27-20(35-19-12-13-22-25(24(19)36-27)44-32(33,34)43-22)11-9-7-8-10-17-14-31(17,5)45-29(41)37-26(28(38)40)30(2,3)4;1-5-17-20(15-38)37-14-23(17)41-27-19(34-18-11-12-21-25(24(18)35-27)44-31(32,33)43-21)10-8-6-7-9-16-13-22(16)42-29(40)36-26(28(37)39)30(2,3)4;;/h12-13,17-18,21,23,26H,6-11,14-15H2,1-5H3,(H,37,41);11-12,16-17,20,22-23,26H,5-10,13-14H2,1-4H3,(H,36,40);;/q2*-1;;/t17-,18+,21-,23+,26-,31-;16-,17+,20-,22-,23+,26-;;/m11../s1
• InChIKey: DPYKOXFTVRILCX-VEDQOZKJSA-N
• XLogP: 9.77
• TPSA: 258.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1347.22
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	2
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,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-23-methyl-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;(1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;bis(vanadium)?

The IUPAC name of (1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-23-methyl-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;(1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;bis(vanadium) (CID 160786965) is (1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-23-methyl-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;(1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;bis(vanadium).

What is the SMILES notation for (1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-23-methyl-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;(1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;bis(vanadium)?

The canonical SMILES for (1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-23-methyl-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;(1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;bis(vanadium) is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCCc3nc4ccc5c(c4nc3O2)OC(F)(F)O5)[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)C[C@H]3CCCCCc3nc4ccc5c(c4nc3O2)OC(F)(F)O5)[C@@H]1[C-]=O.[V].[V].

What is the InChIKey of (1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-23-methyl-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;(1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;bis(vanadium)?

The InChIKey is DPYKOXFTVRILCX-VEDQOZKJSA-N. The full InChI is InChI=1S/C32H39F2N4O7.C31H37F2N4O7.2V/c1-6-18-21(16-39)38-15-23(18)42-27-20(35-19-12-13-22-25(24(19)36-27)44-32(33,34)43-22)11-9-7-8-10-17-14-31(17,5)45-29(41)37-26(28(38)40)30(2,3)4;1-5-17-20(15-38)37-14-23(17)41-27-19(34-18-11-12-21-25(24(18)35-27)44-31(32,33)43-21)10-8-6-7-9-16-13-22(16)42-29(40)36-26(28(37)39)30(2,3)4;;/h12-13,17-18,21,23,26H,6-11,14-15H2,1-5H3,(H,37,41);11-12,16-17,20,22-23,26H,5-10,13-14H2,1-4H3,(H,36,40);;/q2*-1;;/t17-,18+,21-,23+,26-,31-;16-,17+,20-,22-,23+,26-;;/m11../s1.

What are the key properties of (1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-23-methyl-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;(1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;bis(vanadium)?

(1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-23-methyl-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;(1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;bis(vanadium) has a molecular weight of 1347.22 g/mol, XLogP of 9.77, 4 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-23-methyl-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;(1R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-8,8-difluoro-30-(oxomethyl)-2,7,9,24-tetraoxa-4,14,26,29-tetrazahexacyclo[27.2.1.03,15.05,13.06,10.021,23]dotriaconta-3,5(13),6(10),11,14-pentaene-25,28-dione;bis(vanadium) is sourced from PubChem (CID 160786965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).