(1S,9S,10R,13R,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5,14-tetraen-19-one

C23H28N2O5 — CID 162899142

IUPAC(1S,9S,10R,13R,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5,14-tetraen-19-one
SMILESCOc1ccc2c(c1O)N(C(C)=O)[C@H]1[C@@H]3CO[C@H](C)C4=CN(C)CC[C@]21C(=O)C[C@@H]43
InChIInChI=1S/C23H28N2O5/c1-12-15-10-24(3)8-7-23-17-5-6-18(29-4)21(28)20(17)25(13(2)26)22(23)16(11-30-12)14(15)9-19(23)27/h5-6,10,12,14,16,22,28H,7-9,11H2,1-4H3/t12-,14+,16-,22+,23-/m1/s1
InChIKeyYBZBDOKOKXHVDG-GEMKWAJLSA-N
MW412.49 g/mol
LogP2.22
Rot. Bonds1

About (1S,9S,10R,13R,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5,14-tetraen-19-one

(1S,9S,10R,13R,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5,14-tetraen-19-one (PubChem CID 162899142) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is (1S,9S,10R,13R,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5,14-tetraen-19-one.

Molecular Properties

Compound Name(1S,9S,10R,13R,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5,14-tetraen-19-one
PubChem CID162899142
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name(1S,9S,10R,13R,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5,14-tetraen-19-one
SMILESCOc1ccc2c(c1O)N(C(C)=O)[C@H]1[C@@H]3CO[C@H](C)C4=CN(C)CC[C@]21C(=O)C[C@@H]43
InChIInChI=1S/C23H28N2O5/c1-12-15-10-24(3)8-7-23-17-5-6-18(29-4)21(28)20(17)25(13(2)26)22(23)16(11-30-12)14(15)9-19(23)27/h5-6,10,12,14,16,22,28H,7-9,11H2,1-4H3/t12-,14+,16-,22+,23-/m1/s1
InChIKeyYBZBDOKOKXHVDG-GEMKWAJLSA-N
XLogP2.22
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,9S,10R,13R,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5,14-tetraen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,10R,13R,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5,14-tetraen-19-one?
The IUPAC name of (1S,9S,10R,13R,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5,14-tetraen-19-one (CID 162899142) is (1S,9S,10R,13R,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5,14-tetraen-19-one.
What is the SMILES notation for (1S,9S,10R,13R,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5,14-tetraen-19-one?
The canonical SMILES for (1S,9S,10R,13R,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5,14-tetraen-19-one is COc1ccc2c(c1O)N(C(C)=O)[C@H]1[C@@H]3CO[C@H](C)C4=CN(C)CC[C@]21C(=O)C[C@@H]43.
What is the InChIKey of (1S,9S,10R,13R,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5,14-tetraen-19-one?
The InChIKey is YBZBDOKOKXHVDG-GEMKWAJLSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-12-15-10-24(3)8-7-23-17-5-6-18(29-4)21(28)20(17)25(13(2)26)22(23)16(11-30-12)14(15)9-19(23)27/h5-6,10,12,14,16,22,28H,7-9,11H2,1-4H3/t12-,14+,16-,22+,23-/m1/s1.
What are the key properties of (1S,9S,10R,13R,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5,14-tetraen-19-one?
(1S,9S,10R,13R,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5,14-tetraen-19-one has a molecular weight of 412.49 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10R,13R,21R)-8-acetyl-6-hydroxy-5-methoxy-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2(7),3,5,14-tetraen-19-one is sourced from PubChem (CID 162899142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).