(2S,13S,15R)-13-ethyl-5-hydroxy-21-methoxy-6,20,22,24-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

C28H33N3O4 — CID 58907819

About (2S,13S,15R)-13-ethyl-5-hydroxy-21-methoxy-6,20,22,24-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

(2S,13S,15R)-13-ethyl-5-hydroxy-21-methoxy-6,20,22,24-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 58907819) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is (2S,13S,15R)-13-ethyl-5-hydroxy-21-methoxy-6,20,22,24-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: (2S,13S,15R)-13-ethyl-5-hydroxy-21-methoxy-6,20,22,24-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: 58907819
• Molecular Formula: C28H33N3O4
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.25
• IUPAC Name: (2S,13S,15R)-13-ethyl-5-hydroxy-21-methoxy-6,20,22,24-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(O)c(C)c3c2OCO3)C[C@H]2C3c4c(cc(C)c(OC)c4C)CC([C@H](C#N)N12)N3C
• InChI: InChI=1S/C28H33N3O4/c1-7-18-23-17(25(32)15(4)27-28(23)35-12-34-27)10-20-24-22-14(3)26(33-6)13(2)8-16(22)9-19(30(24)5)21(11-29)31(18)20/h8,18-21,24,32H,7,9-10,12H2,1-6H3/t18-,19?,20-,21-,24?/m0/s1
• InChIKey: JJBWVWNWBCKCEA-QEVQAWCJSA-N
• XLogP: 4.24
• TPSA: 78.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,13S,15R)-13-ethyl-5-hydroxy-21-methoxy-6,20,22,24-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 (2S,13S,15R)-13-ethyl-5-hydroxy-21-methoxy-6,20,22,24-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 58907819) is (2S,13S,15R)-13-ethyl-5-hydroxy-21-methoxy-6,20,22,24-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 (2S,13S,15R)-13-ethyl-5-hydroxy-21-methoxy-6,20,22,24-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 (2S,13S,15R)-13-ethyl-5-hydroxy-21-methoxy-6,20,22,24-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(O)c(C)c3c2OCO3)C[C@H]2C3c4c(cc(C)c(OC)c4C)CC([C@H](C#N)N12)N3C.

What is the InChIKey of (2S,13S,15R)-13-ethyl-5-hydroxy-21-methoxy-6,20,22,24-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 JJBWVWNWBCKCEA-QEVQAWCJSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-7-18-23-17(25(32)15(4)27-28(23)35-12-34-27)10-20-24-22-14(3)26(33-6)13(2)8-16(22)9-19(30(24)5)21(11-29)31(18)20/h8,18-21,24,32H,7,9-10,12H2,1-6H3/t18-,19?,20-,21-,24?/m0/s1.

What are the key properties of (2S,13S,15R)-13-ethyl-5-hydroxy-21-methoxy-6,20,22,24-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?

(2S,13S,15R)-13-ethyl-5-hydroxy-21-methoxy-6,20,22,24-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 475.59 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,13S,15R)-13-ethyl-5-hydroxy-21-methoxy-6,20,22,24-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 58907819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).