(1R,13S,15R,16S)-13-ethyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile;(1R,13S,15R,16S)-13-ethyl-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile

C57H68N6O10 — CID 91528821

About (1R,13S,15R,16S)-13-ethyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile;(1R,13S,15R,16S)-13-ethyl-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile

(1R,13S,15R,16S)-13-ethyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile;(1R,13S,15R,16S)-13-ethyl-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile (PubChem CID 91528821) has the molecular formula C57H68N6O10 and a molecular weight of 997.20 g/mol. Its IUPAC name is (1R,13S,15R,16S)-13-ethyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile;(1R,13S,15R,16S)-13-ethyl-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile.

Molecular Properties

• Compound Name: (1R,13S,15R,16S)-13-ethyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile;(1R,13S,15R,16S)-13-ethyl-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile
• PubChem CID: 91528821
• Molecular Formula: C57H68N6O10
• Molecular Weight: 997.20 g/mol
• Exact Mass: 996.50
• IUPAC Name: (1R,13S,15R,16S)-13-ethyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile;(1R,13S,15R,16S)-13-ethyl-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile
• SMILES: CC[C@H]1c2c(c(C)c(C)c3c2OCO3)CC2[C@H]3c4c(cc(C)c(OC)c4OCOC)C[C@@H]([C@H](C#N)N21)N3C.CC[C@H]1c2c(c(O)c(C)c3c2OCO3)CC2[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@H](C#N)N21)N3C
• InChI: InChI=1S/C30H37N3O5.C27H31N3O5/c1-8-20-25-19(16(3)17(4)28-30(25)38-14-37-28)11-22-26-24-18(10-21(32(26)5)23(12-31)33(20)22)9-15(2)27(35-7)29(24)36-13-34-6;1-6-16-21-15(23(31)13(3)26-27(21)35-11-34-26)9-18-22-20-14(7-12(2)25(33-5)24(20)32)8-17(29(22)4)19(10-28)30(16)18/h9,20-23,26H,8,10-11,13-14H2,1-7H3;7,16-19,22,31-32H,6,8-9,11H2,1-5H3/t20-,21-,22?,23-,26-;16-,17-,18?,19-,22-/m00/s1
• InChIKey: JBCLJAFELNEXQR-LAFCFSOSSA-N
• XLogP: 8.15
• TPSA: 174.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.20
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,13S,15R,16S)-13-ethyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile;(1R,13S,15R,16S)-13-ethyl-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile?

The IUPAC name of (1R,13S,15R,16S)-13-ethyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile;(1R,13S,15R,16S)-13-ethyl-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile (CID 91528821) is (1R,13S,15R,16S)-13-ethyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile;(1R,13S,15R,16S)-13-ethyl-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile.

What is the SMILES notation for (1R,13S,15R,16S)-13-ethyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile;(1R,13S,15R,16S)-13-ethyl-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile?

The canonical SMILES for (1R,13S,15R,16S)-13-ethyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile;(1R,13S,15R,16S)-13-ethyl-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile is CC[C@H]1c2c(c(C)c(C)c3c2OCO3)CC2[C@H]3c4c(cc(C)c(OC)c4OCOC)C[C@@H]([C@H](C#N)N21)N3C.CC[C@H]1c2c(c(O)c(C)c3c2OCO3)CC2[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@H](C#N)N21)N3C.

What is the InChIKey of (1R,13S,15R,16S)-13-ethyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile;(1R,13S,15R,16S)-13-ethyl-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile?

The InChIKey is JBCLJAFELNEXQR-LAFCFSOSSA-N. The full InChI is InChI=1S/C30H37N3O5.C27H31N3O5/c1-8-20-25-19(16(3)17(4)28-30(25)38-14-37-28)11-22-26-24-18(10-21(32(26)5)23(12-31)33(20)22)9-15(2)27(35-7)29(24)36-13-34-6;1-6-16-21-15(23(31)13(3)26-27(21)35-11-34-26)9-18-22-20-14(7-12(2)25(33-5)24(20)32)8-17(29(22)4)19(10-28)30(16)18/h9,20-23,26H,8,10-11,13-14H2,1-7H3;7,16-19,22,31-32H,6,8-9,11H2,1-5H3/t20-,21-,22?,23-,26-;16-,17-,18?,19-,22-/m00/s1.

What are the key properties of (1R,13S,15R,16S)-13-ethyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile;(1R,13S,15R,16S)-13-ethyl-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile?

(1R,13S,15R,16S)-13-ethyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile;(1R,13S,15R,16S)-13-ethyl-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile has a molecular weight of 997.20 g/mol, XLogP of 8.15, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13S,15R,16S)-13-ethyl-5,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile;(1R,13S,15R,16S)-13-ethyl-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile is sourced from PubChem (CID 91528821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).