(1S,18R,23R,27S,30S,31S)-27-tert-butyl-7,31-dimethoxy-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,2R,19S,20S,21S,24S,28R,29S)-24-tert-butyl-13,20-dimethoxy-21-(oxomethyl)-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,19R,21R,25S,28S,29S)-25-tert-butyl-7-methoxy-28-(oxomethyl)-29-(trifluoromethyl)-2,22-dioxa-4,11,27-triazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione;tris(vanadium)

C101H129F3N9O20V3-3 — CID 159889598

About (1S,18R,23R,27S,30S,31S)-27-tert-butyl-7,31-dimethoxy-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,2R,19S,20S,21S,24S,28R,29S)-24-tert-butyl-13,20-dimethoxy-21-(oxomethyl)-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,19R,21R,25S,28S,29S)-25-tert-butyl-7-methoxy-28-(oxomethyl)-29-(trifluoromethyl)-2,22-dioxa-4,11,27-triazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione;tris(vanadium)

(1S,18R,23R,27S,30S,31S)-27-tert-butyl-7,31-dimethoxy-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,2R,19S,20S,21S,24S,28R,29S)-24-tert-butyl-13,20-dimethoxy-21-(oxomethyl)-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,19R,21R,25S,28S,29S)-25-tert-butyl-7-methoxy-28-(oxomethyl)-29-(trifluoromethyl)-2,22-dioxa-4,11,27-triazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione;tris(vanadium) (PubChem CID 159889598) has the molecular formula C101H129F3N9O20V3-3 and a molecular weight of 1999.01 g/mol. Its IUPAC name is (1S,18R,23R,27S,30S,31S)-27-tert-butyl-7,31-dimethoxy-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,2R,19S,20S,21S,24S,28R,29S)-24-tert-butyl-13,20-dimethoxy-21-(oxomethyl)-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,19R,21R,25S,28S,29S)-25-tert-butyl-7-methoxy-28-(oxomethyl)-29-(trifluoromethyl)-2,22-dioxa-4,11,27-triazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione;tris(vanadium).

Molecular Properties

• Compound Name: (1S,18R,23R,27S,30S,31S)-27-tert-butyl-7,31-dimethoxy-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,2R,19S,20S,21S,24S,28R,29S)-24-tert-butyl-13,20-dimethoxy-21-(oxomethyl)-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,19R,21R,25S,28S,29S)-25-tert-butyl-7-methoxy-28-(oxomethyl)-29-(trifluoromethyl)-2,22-dioxa-4,11,27-triazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione;tris(vanadium)
• PubChem CID: 159889598
• Molecular Formula: C101H129F3N9O20V3-3
• Molecular Weight: 1999.01 g/mol
• Exact Mass: 1997.76
• IUPAC Name: (1S,18R,23R,27S,30S,31S)-27-tert-butyl-7,31-dimethoxy-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,2R,19S,20S,21S,24S,28R,29S)-24-tert-butyl-13,20-dimethoxy-21-(oxomethyl)-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,19R,21R,25S,28S,29S)-25-tert-butyl-7-methoxy-28-(oxomethyl)-29-(trifluoromethyl)-2,22-dioxa-4,11,27-triazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione;tris(vanadium)
• SMILES: COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2CC4CC4[C@H]2CCCCC3)[C@H]([C-]=O)[C@@H]1OC.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2C[C@H]2CCCCCC3)[C@H]([C-]=O)[C@@H]1C(F)(F)F.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2[C@H]4CC[C@H](C4)[C@H]2CCCCC3)[C@H]([C-]=O)[C@@H]1OC.[V].[V].[V]
• InChI: InChI=1S/C35H46N3O7.C34H44N3O7.C32H39F3N3O6.3V/c1-35(2,3)24-17-30(40)45-31-21-12-11-20(15-21)23(31)9-7-6-8-10-26-33(37-27-16-22(42-4)13-14-25(27)36-26)44-29-18-38(34(24)41)28(19-39)32(29)43-5;1-34(2,3)23-16-30(39)43-28-14-19-13-22(19)21(28)9-7-6-8-10-25-32(36-26-15-20(41-4)11-12-24(26)35-25)44-29-17-37(33(23)40)27(18-38)31(29)42-5;1-31(2,3)20-15-27(40)43-25-13-18(25)9-7-5-6-8-10-22-29(37-23-14-19(42-4)11-12-21(23)36-22)44-26-16-38(30(20)41)24(17-39)28(26)32(33,34)35;;;/h13-14,16,20-21,23-24,28-29,31-32H,6-12,15,17-18H2,1-5H3;11-12,15,19,21-23,27-29,31H,6-10,13-14,16-17H2,1-5H3;11-12,14,18,20,24-26,28H,5-10,13,15-16H2,1-4H3;;;/q3*-1;;;/t20-,21+,23-,24-,28-,29+,31-,32+;19?,21-,22?,23-,27-,28-,29+,31+;18-,20-,24-,25-,26+,28+;;;/m111.../s1
• InChIKey: BDFJJWXKWTWISM-BIUJMMIMSA-N
• XLogP: 14.67
• TPSA: 342.22 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 8
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1999.01
LogP ≤ 5	14.67
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 (1S,18R,23R,27S,30S,31S)-27-tert-butyl-7,31-dimethoxy-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,2R,19S,20S,21S,24S,28R,29S)-24-tert-butyl-13,20-dimethoxy-21-(oxomethyl)-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,19R,21R,25S,28S,29S)-25-tert-butyl-7-methoxy-28-(oxomethyl)-29-(trifluoromethyl)-2,22-dioxa-4,11,27-triazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione;tris(vanadium)?

The IUPAC name of (1S,18R,23R,27S,30S,31S)-27-tert-butyl-7,31-dimethoxy-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,2R,19S,20S,21S,24S,28R,29S)-24-tert-butyl-13,20-dimethoxy-21-(oxomethyl)-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,19R,21R,25S,28S,29S)-25-tert-butyl-7-methoxy-28-(oxomethyl)-29-(trifluoromethyl)-2,22-dioxa-4,11,27-triazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione;tris(vanadium) (CID 159889598) is (1S,18R,23R,27S,30S,31S)-27-tert-butyl-7,31-dimethoxy-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,2R,19S,20S,21S,24S,28R,29S)-24-tert-butyl-13,20-dimethoxy-21-(oxomethyl)-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,19R,21R,25S,28S,29S)-25-tert-butyl-7-methoxy-28-(oxomethyl)-29-(trifluoromethyl)-2,22-dioxa-4,11,27-triazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione;tris(vanadium).

What is the SMILES notation for (1S,18R,23R,27S,30S,31S)-27-tert-butyl-7,31-dimethoxy-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,2R,19S,20S,21S,24S,28R,29S)-24-tert-butyl-13,20-dimethoxy-21-(oxomethyl)-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,19R,21R,25S,28S,29S)-25-tert-butyl-7-methoxy-28-(oxomethyl)-29-(trifluoromethyl)-2,22-dioxa-4,11,27-triazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione;tris(vanadium)?

The canonical SMILES for (1S,18R,23R,27S,30S,31S)-27-tert-butyl-7,31-dimethoxy-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,2R,19S,20S,21S,24S,28R,29S)-24-tert-butyl-13,20-dimethoxy-21-(oxomethyl)-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,19R,21R,25S,28S,29S)-25-tert-butyl-7-methoxy-28-(oxomethyl)-29-(trifluoromethyl)-2,22-dioxa-4,11,27-triazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione;tris(vanadium) is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2CC4CC4[C@H]2CCCCC3)[C@H]([C-]=O)[C@@H]1OC.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2C[C@H]2CCCCCC3)[C@H]([C-]=O)[C@@H]1C(F)(F)F.COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@H]2[C@H]4CC[C@H](C4)[C@H]2CCCCC3)[C@H]([C-]=O)[C@@H]1OC.[V].[V].[V].

What is the InChIKey of (1S,18R,23R,27S,30S,31S)-27-tert-butyl-7,31-dimethoxy-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,2R,19S,20S,21S,24S,28R,29S)-24-tert-butyl-13,20-dimethoxy-21-(oxomethyl)-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,19R,21R,25S,28S,29S)-25-tert-butyl-7-methoxy-28-(oxomethyl)-29-(trifluoromethyl)-2,22-dioxa-4,11,27-triazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione;tris(vanadium)?

The InChIKey is BDFJJWXKWTWISM-BIUJMMIMSA-N. The full InChI is InChI=1S/C35H46N3O7.C34H44N3O7.C32H39F3N3O6.3V/c1-35(2,3)24-17-30(40)45-31-21-12-11-20(15-21)23(31)9-7-6-8-10-26-33(37-27-16-22(42-4)13-14-25(27)36-26)44-29-18-38(34(24)41)28(19-39)32(29)43-5;1-34(2,3)23-16-30(39)43-28-14-19-13-22(19)21(28)9-7-6-8-10-25-32(36-26-15-20(41-4)11-12-24(26)35-25)44-29-17-37(33(23)40)27(18-38)31(29)42-5;1-31(2,3)20-15-27(40)43-25-13-18(25)9-7-5-6-8-10-22-29(37-23-14-19(42-4)11-12-21(23)36-22)44-26-16-38(30(20)41)24(17-39)28(26)32(33,34)35;;;/h13-14,16,20-21,23-24,28-29,31-32H,6-12,15,17-18H2,1-5H3;11-12,15,19,21-23,27-29,31H,6-10,13-14,16-17H2,1-5H3;11-12,14,18,20,24-26,28H,5-10,13,15-16H2,1-4H3;;;/q3*-1;;;/t20-,21+,23-,24-,28-,29+,31-,32+;19?,21-,22?,23-,27-,28-,29+,31+;18-,20-,24-,25-,26+,28+;;;/m111.../s1.

What are the key properties of (1S,18R,23R,27S,30S,31S)-27-tert-butyl-7,31-dimethoxy-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,2R,19S,20S,21S,24S,28R,29S)-24-tert-butyl-13,20-dimethoxy-21-(oxomethyl)-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,19R,21R,25S,28S,29S)-25-tert-butyl-7-methoxy-28-(oxomethyl)-29-(trifluoromethyl)-2,22-dioxa-4,11,27-triazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione;tris(vanadium)?

(1S,18R,23R,27S,30S,31S)-27-tert-butyl-7,31-dimethoxy-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,2R,19S,20S,21S,24S,28R,29S)-24-tert-butyl-13,20-dimethoxy-21-(oxomethyl)-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,19R,21R,25S,28S,29S)-25-tert-butyl-7-methoxy-28-(oxomethyl)-29-(trifluoromethyl)-2,22-dioxa-4,11,27-triazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione;tris(vanadium) has a molecular weight of 1999.01 g/mol, XLogP of 14.67, 8 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,18R,23R,27S,30S,31S)-27-tert-butyl-7,31-dimethoxy-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,2R,19S,20S,21S,24S,28R,29S)-24-tert-butyl-13,20-dimethoxy-21-(oxomethyl)-18,27-dioxa-9,16,22-triazahexacyclo[27.2.1.119,22.02,28.08,17.010,15]tritriaconta-8,10(15),11,13,16-pentaene-23,26-dione;(1R,19R,21R,25S,28S,29S)-25-tert-butyl-7-methoxy-28-(oxomethyl)-29-(trifluoromethyl)-2,22-dioxa-4,11,27-triazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-23,26-dione;tris(vanadium) is sourced from PubChem (CID 159889598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).