(1R,5S,7R,15R,16S)-17-acetyl-19-hydroxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one

C22H24N2O5 — CID 637070

IUPAC(1R,5S,7R,15R,16S)-17-acetyl-19-hydroxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one
SMILESCC(=O)N1c2c(O)cccc2[C@]23CCN(C)[C@H]2C[C@H]2C4=C(COC4=O)OC[C@H]2[C@H]13
InChIInChI=1S/C22H24N2O5/c1-11(25)24-19-14(4-3-5-15(19)26)22-6-7-23(2)17(22)8-12-13(20(22)24)9-28-16-10-29-21(27)18(12)16/h3-5,12-13,17,20,26H,6-10H2,1-2H3/t12-,13-,17+,20+,22-/m1/s1
InChIKeyKFAHCTHASDGJBX-YRMRWDKOSA-N
MW396.44 g/mol
LogP1.55
Rot. Bonds

About (1R,5S,7R,15R,16S)-17-acetyl-19-hydroxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one

(1R,5S,7R,15R,16S)-17-acetyl-19-hydroxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one (PubChem CID 637070) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (1R,5S,7R,15R,16S)-17-acetyl-19-hydroxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one.

Molecular Properties

Compound Name(1R,5S,7R,15R,16S)-17-acetyl-19-hydroxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one
PubChem CID637070
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(1R,5S,7R,15R,16S)-17-acetyl-19-hydroxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one
SMILESCC(=O)N1c2c(O)cccc2[C@]23CCN(C)[C@H]2C[C@H]2C4=C(COC4=O)OC[C@H]2[C@H]13
InChIInChI=1S/C22H24N2O5/c1-11(25)24-19-14(4-3-5-15(19)26)22-6-7-23(2)17(22)8-12-13(20(22)24)9-28-16-10-29-21(27)18(12)16/h3-5,12-13,17,20,26H,6-10H2,1-2H3/t12-,13-,17+,20+,22-/m1/s1
InChIKeyKFAHCTHASDGJBX-YRMRWDKOSA-N
XLogP1.55
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,5S,7R,15R,16S)-17-acetyl-19-hydroxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R,15R,16S)-17-acetyl-19-hydroxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one?
The IUPAC name of (1R,5S,7R,15R,16S)-17-acetyl-19-hydroxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one (CID 637070) is (1R,5S,7R,15R,16S)-17-acetyl-19-hydroxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one.
What is the SMILES notation for (1R,5S,7R,15R,16S)-17-acetyl-19-hydroxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one?
The canonical SMILES for (1R,5S,7R,15R,16S)-17-acetyl-19-hydroxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one is CC(=O)N1c2c(O)cccc2[C@]23CCN(C)[C@H]2C[C@H]2C4=C(COC4=O)OC[C@H]2[C@H]13.
What is the InChIKey of (1R,5S,7R,15R,16S)-17-acetyl-19-hydroxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one?
The InChIKey is KFAHCTHASDGJBX-YRMRWDKOSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-11(25)24-19-14(4-3-5-15(19)26)22-6-7-23(2)17(22)8-12-13(20(22)24)9-28-16-10-29-21(27)18(12)16/h3-5,12-13,17,20,26H,6-10H2,1-2H3/t12-,13-,17+,20+,22-/m1/s1.
What are the key properties of (1R,5S,7R,15R,16S)-17-acetyl-19-hydroxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one?
(1R,5S,7R,15R,16S)-17-acetyl-19-hydroxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one has a molecular weight of 396.44 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R,15R,16S)-17-acetyl-19-hydroxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one is sourced from PubChem (CID 637070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).