(1S,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile

C28H33N3O8 — CID 59788498

About (1S,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile

(1S,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile (PubChem CID 59788498) has the molecular formula C28H33N3O8 and a molecular weight of 539.59 g/mol. Its IUPAC name is (1S,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile.

Molecular Properties

• Compound Name: (1S,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile
• PubChem CID: 59788498
• Molecular Formula: C28H33N3O8
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.23
• IUPAC Name: (1S,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile
• SMILES: COCOc1c(OC)c(C)cc2c1[C@H]1C3CC4(O)C(=O)C(C)=C5OCOC5=C4[C@H](CO)N3[C@@H](C#N)[C@H](C2)N1C
• InChI: InChI=1S/C28H33N3O8/c1-13-6-15-7-16-18(9-29)31-17(22(30(16)3)20(15)25(23(13)36-5)37-11-35-4)8-28(34)21(19(31)10-32)26-24(38-12-39-26)14(2)27(28)33/h6,16-19,22,32,34H,7-8,10-12H2,1-5H3/t16-,17?,18-,19-,22+,28?/m0/s1
• InChIKey: VFVFSWXXSOUGHC-ZPLSOYMTSA-N
• XLogP: 1.07
• TPSA: 133.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile (CID 59788498) is (1S,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile.

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

The canonical SMILES for (1S,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile is COCOc1c(OC)c(C)cc2c1[C@H]1C3CC4(O)C(=O)C(C)=C5OCOC5=C4[C@H](CO)N3[C@@H](C#N)[C@H](C2)N1C.

What is the InChIKey of (1S,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile?

The InChIKey is VFVFSWXXSOUGHC-ZPLSOYMTSA-N. The full InChI is InChI=1S/C28H33N3O8/c1-13-6-15-7-16-18(9-29)31-17(22(30(16)3)20(15)25(23(13)36-5)37-11-35-4)8-28(34)21(19(31)10-32)26-24(38-12-39-26)14(2)27(28)33/h6,16-19,22,32,34H,7-8,10-12H2,1-5H3/t16-,17?,18-,19-,22+,28?/m0/s1.

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

(1S,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile has a molecular weight of 539.59 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,13R,15R,16S)-4-hydroxy-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaene-15-carbonitrile is sourced from PubChem (CID 59788498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).