(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-20-methyl-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)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-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,23R,27S,30S,31S)-27-tert-butyl-13,13,14,14-tetradeuterio-7-methoxy-31-methyl-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;tris(vanadium)

C99H130N9O18V3-3 — CID 158323869

About (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-20-methyl-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)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-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,23R,27S,30S,31S)-27-tert-butyl-13,13,14,14-tetradeuterio-7-methoxy-31-methyl-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;tris(vanadium)

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-20-methyl-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)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-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,23R,27S,30S,31S)-27-tert-butyl-13,13,14,14-tetradeuterio-7-methoxy-31-methyl-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;tris(vanadium) (PubChem CID 158323869) has the molecular formula C99H130N9O18V3-3 and a molecular weight of 1899.08 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-20-methyl-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)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-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,23R,27S,30S,31S)-27-tert-butyl-13,13,14,14-tetradeuterio-7-methoxy-31-methyl-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;tris(vanadium).

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-20-methyl-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)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-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,23R,27S,30S,31S)-27-tert-butyl-13,13,14,14-tetradeuterio-7-methoxy-31-methyl-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;tris(vanadium)
• PubChem CID: 158323869
• Molecular Formula: C99H130N9O18V3-3
• Molecular Weight: 1899.08 g/mol
• Exact Mass: 1897.86
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-20-methyl-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)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-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,23R,27S,30S,31S)-27-tert-butyl-13,13,14,14-tetradeuterio-7-methoxy-31-methyl-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;tris(vanadium)
• SMILES: [2H]C1([2H])CCC[C@@H]2C3CC3C[C@H]2OC(=O)C[C@@H](C(C)(C)C)C(=O)N2C[C@H](Oc3nc4cc(OC)ccc4nc3C1([2H])[2H])[C@@H](C)[C@H]2[C-]=O.[2H]C1([2H])CCC[C@@H]2C[C@@]2(C)OC(=O)C[C@@H](C(C)(C)C)C(=O)N2C[C@H](Oc3nc4cc(OC)ccc4nc3C1([2H])[2H])[C@@H](CC)[C@H]2[C-]=O.[2H]C1([2H])CCC[C@@H]2C[C@H]2OC(=O)C[C@@H](C(C)(C)C)C(=O)N2C[C@H](Oc3nc4cc(OC)ccc4nc3C1([2H])[2H])[C@@H](CC)[C@H]2[C-]=O.[V].[V].[V]
• InChI: InChI=1S/C34H44N3O6.C33H44N3O6.C32H42N3O6.3V/c1-19-28(18-38)37-17-30(19)43-32-26(35-25-12-11-21(41-5)15-27(25)36-32)10-8-6-7-9-22-23-13-20(23)14-29(22)42-31(39)16-24(33(37)40)34(2,3)4;1-7-22-27(19-37)36-18-28(22)41-30-25(34-24-14-13-21(40-6)15-26(24)35-30)12-10-8-9-11-20-17-33(20,5)42-29(38)16-23(31(36)39)32(2,3)4;1-6-21-26(18-36)35-17-28(21)41-30-24(33-23-13-12-20(39-5)15-25(23)34-30)11-9-7-8-10-19-14-27(19)40-29(37)16-22(31(35)38)32(2,3)4;;;/h11-12,15,19-20,22-24,28-30H,6-10,13-14,16-17H2,1-5H3;13-15,20,22-23,27-28H,7-12,16-18H2,1-6H3;12-13,15,19,21-22,26-28H,6-11,14,16-17H2,1-5H3;;;/q3*-1;;;/t19-,20?,22+,23?,24+,28+,29+,30-;20-,22+,23-,27-,28+,33-;19-,21+,22-,26-,27-,28+;;;/m011.../s1/i8D2,10D2;10D2,12D2;9D2,11D2
• InChIKey: ZRZOSPVXPBQPTA-JOYJVUORSA-N
• XLogP: 15.13
• TPSA: 323.76 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1899.08
LogP ≤ 5	15.13
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,20R,24S,27S,28S)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-20-methyl-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)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-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,23R,27S,30S,31S)-27-tert-butyl-13,13,14,14-tetradeuterio-7-methoxy-31-methyl-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;tris(vanadium)?

The IUPAC name of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-20-methyl-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)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-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,23R,27S,30S,31S)-27-tert-butyl-13,13,14,14-tetradeuterio-7-methoxy-31-methyl-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;tris(vanadium) (CID 158323869) is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-20-methyl-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)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-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,23R,27S,30S,31S)-27-tert-butyl-13,13,14,14-tetradeuterio-7-methoxy-31-methyl-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;tris(vanadium).

What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-20-methyl-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)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-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,23R,27S,30S,31S)-27-tert-butyl-13,13,14,14-tetradeuterio-7-methoxy-31-methyl-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;tris(vanadium)?

The canonical SMILES for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-20-methyl-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)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-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,23R,27S,30S,31S)-27-tert-butyl-13,13,14,14-tetradeuterio-7-methoxy-31-methyl-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;tris(vanadium) is [2H]C1([2H])CCC[C@@H]2C3CC3C[C@H]2OC(=O)C[C@@H](C(C)(C)C)C(=O)N2C[C@H](Oc3nc4cc(OC)ccc4nc3C1([2H])[2H])[C@@H](C)[C@H]2[C-]=O.[2H]C1([2H])CCC[C@@H]2C[C@@]2(C)OC(=O)C[C@@H](C(C)(C)C)C(=O)N2C[C@H](Oc3nc4cc(OC)ccc4nc3C1([2H])[2H])[C@@H](CC)[C@H]2[C-]=O.[2H]C1([2H])CCC[C@@H]2C[C@H]2OC(=O)C[C@@H](C(C)(C)C)C(=O)N2C[C@H](Oc3nc4cc(OC)ccc4nc3C1([2H])[2H])[C@@H](CC)[C@H]2[C-]=O.[V].[V].[V].

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-20-methyl-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)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-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,23R,27S,30S,31S)-27-tert-butyl-13,13,14,14-tetradeuterio-7-methoxy-31-methyl-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;tris(vanadium)?

The InChIKey is ZRZOSPVXPBQPTA-JOYJVUORSA-N. The full InChI is InChI=1S/C34H44N3O6.C33H44N3O6.C32H42N3O6.3V/c1-19-28(18-38)37-17-30(19)43-32-26(35-25-12-11-21(41-5)15-27(25)36-32)10-8-6-7-9-22-23-13-20(23)14-29(22)42-31(39)16-24(33(37)40)34(2,3)4;1-7-22-27(19-37)36-18-28(22)41-30-25(34-24-14-13-21(40-6)15-26(24)35-30)12-10-8-9-11-20-17-33(20,5)42-29(38)16-23(31(36)39)32(2,3)4;1-6-21-26(18-36)35-17-28(21)41-30-24(33-23-13-12-20(39-5)15-25(23)34-30)11-9-7-8-10-19-14-27(19)40-29(37)16-22(31(35)38)32(2,3)4;;;/h11-12,15,19-20,22-24,28-30H,6-10,13-14,16-17H2,1-5H3;13-15,20,22-23,27-28H,7-12,16-18H2,1-6H3;12-13,15,19,21-22,26-28H,6-11,14,16-17H2,1-5H3;;;/q3*-1;;;/t19-,20?,22+,23?,24+,28+,29+,30-;20-,22+,23-,27-,28+,33-;19-,21+,22-,26-,27-,28+;;;/m011.../s1/i8D2,10D2;10D2,12D2;9D2,11D2;;;.

What are the key properties of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-20-methyl-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)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-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,23R,27S,30S,31S)-27-tert-butyl-13,13,14,14-tetradeuterio-7-methoxy-31-methyl-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;tris(vanadium)?

(1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-20-methyl-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)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-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,23R,27S,30S,31S)-27-tert-butyl-13,13,14,14-tetradeuterio-7-methoxy-31-methyl-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;tris(vanadium) has a molecular weight of 1899.08 g/mol, XLogP of 15.13, 8 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S,28S)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-20-methyl-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)-24-tert-butyl-13,13,14,14-tetradeuterio-28-ethyl-7-methoxy-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,23R,27S,30S,31S)-27-tert-butyl-13,13,14,14-tetradeuterio-7-methoxy-31-methyl-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;tris(vanadium) is sourced from PubChem (CID 158323869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).