(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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,19R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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)-26-tert-butyl-30-ethyl-7-methoxy-29-(oxomethyl)-2,23-dioxa-4,11,28-triazahexacyclo[26.2.1.119,21.03,12.05,10.018,22]dotriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium)

C105H138N9O18V3-3 — CID 158893052

About (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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,19R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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)-26-tert-butyl-30-ethyl-7-methoxy-29-(oxomethyl)-2,23-dioxa-4,11,28-triazahexacyclo[26.2.1.119,21.03,12.05,10.018,22]dotriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium)

(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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,19R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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)-26-tert-butyl-30-ethyl-7-methoxy-29-(oxomethyl)-2,23-dioxa-4,11,28-triazahexacyclo[26.2.1.119,21.03,12.05,10.018,22]dotriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium) (PubChem CID 158893052) has the molecular formula C105H138N9O18V3-3 and a molecular weight of 1967.14 g/mol. Its IUPAC name is (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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,19R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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)-26-tert-butyl-30-ethyl-7-methoxy-29-(oxomethyl)-2,23-dioxa-4,11,28-triazahexacyclo[26.2.1.119,21.03,12.05,10.018,22]dotriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium).

Molecular Properties

• Compound Name: (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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,19R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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)-26-tert-butyl-30-ethyl-7-methoxy-29-(oxomethyl)-2,23-dioxa-4,11,28-triazahexacyclo[26.2.1.119,21.03,12.05,10.018,22]dotriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium)
• PubChem CID: 158893052
• Molecular Formula: C105H138N9O18V3-3
• Molecular Weight: 1967.14 g/mol
• Exact Mass: 1965.85
• IUPAC Name: (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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,19R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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)-26-tert-butyl-30-ethyl-7-methoxy-29-(oxomethyl)-2,23-dioxa-4,11,28-triazahexacyclo[26.2.1.119,21.03,12.05,10.018,22]dotriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium)
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C4CC(C4)[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@@H]4C[C@@H]4[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@H]4C[C@H]4[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.[V].[V].[V]
• InChI: InChI=1S/3C35H46N3O6.3V/c1-6-23-29(19-39)38-18-30(23)43-33-27(36-26-13-12-22(42-5)16-28(26)37-33)11-9-7-8-10-24-20-14-21(15-20)32(24)44-31(40)17-25(34(38)41)35(2,3)4;2*1-6-22-29(19-39)38-18-31(22)44-33-27(36-26-13-12-21(42-5)16-28(26)37-33)11-9-7-8-10-23-24-14-20(24)15-30(23)43-32(40)17-25(34(38)41)35(2,3)4;;;/h12-13,16,20-21,23-25,29-30,32H,6-11,14-15,17-18H2,1-5H3;2*12-13,16,20,22-25,29-31H,6-11,14-15,17-18H2,1-5H3;;;/q3*-1;;;/t20?,21?,23-,24+,25+,29+,30-,32+;20-,22+,23-,24-,25-,29-,30-,31+;20-,22-,23+,24-,25+,29+,30+,31-;;;/m010.../s1
• InChIKey: YDSYJESGGLDDBI-FVAALAQYSA-N
• XLogP: 16.40
• TPSA: 323.76 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1967.14
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	0
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,19S,21S,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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,19R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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)-26-tert-butyl-30-ethyl-7-methoxy-29-(oxomethyl)-2,23-dioxa-4,11,28-triazahexacyclo[26.2.1.119,21.03,12.05,10.018,22]dotriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium)?

The IUPAC name of (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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,19R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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)-26-tert-butyl-30-ethyl-7-methoxy-29-(oxomethyl)-2,23-dioxa-4,11,28-triazahexacyclo[26.2.1.119,21.03,12.05,10.018,22]dotriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium) (CID 158893052) is (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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,19R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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)-26-tert-butyl-30-ethyl-7-methoxy-29-(oxomethyl)-2,23-dioxa-4,11,28-triazahexacyclo[26.2.1.119,21.03,12.05,10.018,22]dotriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium).

What is the SMILES notation for (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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,19R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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)-26-tert-butyl-30-ethyl-7-methoxy-29-(oxomethyl)-2,23-dioxa-4,11,28-triazahexacyclo[26.2.1.119,21.03,12.05,10.018,22]dotriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium)?

The canonical SMILES for (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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,19R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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)-26-tert-butyl-30-ethyl-7-methoxy-29-(oxomethyl)-2,23-dioxa-4,11,28-triazahexacyclo[26.2.1.119,21.03,12.05,10.018,22]dotriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium) is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C4CC(C4)[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@@H]4C[C@@H]4[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]3C[C@H]4C[C@H]4[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1[C-]=O.[V].[V].[V].

What is the InChIKey of (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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,19R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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)-26-tert-butyl-30-ethyl-7-methoxy-29-(oxomethyl)-2,23-dioxa-4,11,28-triazahexacyclo[26.2.1.119,21.03,12.05,10.018,22]dotriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium)?

The InChIKey is YDSYJESGGLDDBI-FVAALAQYSA-N. The full InChI is InChI=1S/3C35H46N3O6.3V/c1-6-23-29(19-39)38-18-30(23)43-33-27(36-26-13-12-22(42-5)16-28(26)37-33)11-9-7-8-10-24-20-14-21(15-20)32(24)44-31(40)17-25(34(38)41)35(2,3)4;2*1-6-22-29(19-39)38-18-31(22)44-33-27(36-26-13-12-21(42-5)16-28(26)37-33)11-9-7-8-10-23-24-14-20(24)15-30(23)43-32(40)17-25(34(38)41)35(2,3)4;;;/h12-13,16,20-21,23-25,29-30,32H,6-11,14-15,17-18H2,1-5H3;2*12-13,16,20,22-25,29-31H,6-11,14-15,17-18H2,1-5H3;;;/q3*-1;;;/t20?,21?,23-,24+,25+,29+,30-,32+;20-,22+,23-,24-,25-,29-,30-,31+;20-,22-,23+,24-,25+,29+,30+,31-;;;/m010.../s1.

What are the key properties of (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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,19R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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)-26-tert-butyl-30-ethyl-7-methoxy-29-(oxomethyl)-2,23-dioxa-4,11,28-triazahexacyclo[26.2.1.119,21.03,12.05,10.018,22]dotriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium)?

(1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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,19R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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)-26-tert-butyl-30-ethyl-7-methoxy-29-(oxomethyl)-2,23-dioxa-4,11,28-triazahexacyclo[26.2.1.119,21.03,12.05,10.018,22]dotriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium) has a molecular weight of 1967.14 g/mol, XLogP of 16.40, 9 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,19S,21S,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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,19R,21R,23R,27S,30S,31S)-27-tert-butyl-31-ethyl-7-methoxy-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)-26-tert-butyl-30-ethyl-7-methoxy-29-(oxomethyl)-2,23-dioxa-4,11,28-triazahexacyclo[26.2.1.119,21.03,12.05,10.018,22]dotriaconta-3,5(10),6,8,11-pentaene-24,27-dione;tris(vanadium) is sourced from PubChem (CID 158893052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).