methyl (1S,15S,18R,19S,20S)-18-hydroxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate

C20H25NO5 — CID 10861289

IUPACmethyl (1S,15S,18R,19S,20S)-18-hydroxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C[C@H]3c4cc5c(cc4CCN3C[C@H]2CC[C@H]1O)OCO5
InChIInChI=1S/C20H25NO5/c1-24-20(23)19-14-7-15-13-8-18-17(25-10-26-18)6-11(13)4-5-21(15)9-12(14)2-3-16(19)22/h6,8,12,14-16,19,22H,2-5,7,9-10H2,1H3/t12-,14+,15+,16-,19+/m1/s1
InChIKeyVNSOQQZNVNIEMP-GHTRYYNOSA-N
MW359.42 g/mol
LogP1.89
Rot. Bonds1

About methyl (1S,15S,18R,19S,20S)-18-hydroxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate

methyl (1S,15S,18R,19S,20S)-18-hydroxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate (PubChem CID 10861289) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is methyl (1S,15S,18R,19S,20S)-18-hydroxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate.

Molecular Properties

Compound Namemethyl (1S,15S,18R,19S,20S)-18-hydroxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate
PubChem CID10861289
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Namemethyl (1S,15S,18R,19S,20S)-18-hydroxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C[C@H]3c4cc5c(cc4CCN3C[C@H]2CC[C@H]1O)OCO5
InChIInChI=1S/C20H25NO5/c1-24-20(23)19-14-7-15-13-8-18-17(25-10-26-18)6-11(13)4-5-21(15)9-12(14)2-3-16(19)22/h6,8,12,14-16,19,22H,2-5,7,9-10H2,1H3/t12-,14+,15+,16-,19+/m1/s1
InChIKeyVNSOQQZNVNIEMP-GHTRYYNOSA-N
XLogP1.89
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1S,15S,18R,19S,20S)-18-hydroxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,15S,18R,19S,20S)-18-hydroxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate?
The IUPAC name of methyl (1S,15S,18R,19S,20S)-18-hydroxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate (CID 10861289) is methyl (1S,15S,18R,19S,20S)-18-hydroxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate.
What is the SMILES notation for methyl (1S,15S,18R,19S,20S)-18-hydroxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate?
The canonical SMILES for methyl (1S,15S,18R,19S,20S)-18-hydroxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate is COC(=O)[C@H]1[C@H]2C[C@H]3c4cc5c(cc4CCN3C[C@H]2CC[C@H]1O)OCO5.
What is the InChIKey of methyl (1S,15S,18R,19S,20S)-18-hydroxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate?
The InChIKey is VNSOQQZNVNIEMP-GHTRYYNOSA-N. The full InChI is InChI=1S/C20H25NO5/c1-24-20(23)19-14-7-15-13-8-18-17(25-10-26-18)6-11(13)4-5-21(15)9-12(14)2-3-16(19)22/h6,8,12,14-16,19,22H,2-5,7,9-10H2,1H3/t12-,14+,15+,16-,19+/m1/s1.
What are the key properties of methyl (1S,15S,18R,19S,20S)-18-hydroxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate?
methyl (1S,15S,18R,19S,20S)-18-hydroxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,15S,18R,19S,20S)-18-hydroxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene-19-carboxylate is sourced from PubChem (CID 10861289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).