[(1S,9R,10R)-17-[(2-hydroxycyclopropyl)methyl]-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate

C21H27NO4 — CID 54362154

IUPAC[(1S,9R,10R)-17-[(2-hydroxycyclopropyl)methyl]-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)[C@]13CCN(CC4CC4O)[C@H](C2)[C@@H]1CCOC3
InChIInChI=1S/C21H27NO4/c1-13(23)26-16-3-2-14-8-19-17-4-7-25-12-21(17,18(14)10-16)5-6-22(19)11-15-9-20(15)24/h2-3,10,15,17,19-20,24H,4-9,11-12H2,1H3/t15?,17-,19+,20?,21-/m0/s1
InChIKeyUNFZUUYVXOAOOK-VCLIMAMBSA-N
MW357.45 g/mol
LogP1.90
Rot. Bonds3

About [(1S,9R,10R)-17-[(2-hydroxycyclopropyl)methyl]-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate

[(1S,9R,10R)-17-[(2-hydroxycyclopropyl)methyl]-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate (PubChem CID 54362154) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is [(1S,9R,10R)-17-[(2-hydroxycyclopropyl)methyl]-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate.

Molecular Properties

Compound Name[(1S,9R,10R)-17-[(2-hydroxycyclopropyl)methyl]-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate
PubChem CID54362154
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name[(1S,9R,10R)-17-[(2-hydroxycyclopropyl)methyl]-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1)[C@]13CCN(CC4CC4O)[C@H](C2)[C@@H]1CCOC3
InChIInChI=1S/C21H27NO4/c1-13(23)26-16-3-2-14-8-19-17-4-7-25-12-21(17,18(14)10-16)5-6-22(19)11-15-9-20(15)24/h2-3,10,15,17,19-20,24H,4-9,11-12H2,1H3/t15?,17-,19+,20?,21-/m0/s1
InChIKeyUNFZUUYVXOAOOK-VCLIMAMBSA-N
XLogP1.90
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1S,9R,10R)-17-[(2-hydroxycyclopropyl)methyl]-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,9R,10R)-17-[(2-hydroxycyclopropyl)methyl]-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate?
The IUPAC name of [(1S,9R,10R)-17-[(2-hydroxycyclopropyl)methyl]-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate (CID 54362154) is [(1S,9R,10R)-17-[(2-hydroxycyclopropyl)methyl]-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate.
What is the SMILES notation for [(1S,9R,10R)-17-[(2-hydroxycyclopropyl)methyl]-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate?
The canonical SMILES for [(1S,9R,10R)-17-[(2-hydroxycyclopropyl)methyl]-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate is CC(=O)Oc1ccc2c(c1)[C@]13CCN(CC4CC4O)[C@H](C2)[C@@H]1CCOC3.
What is the InChIKey of [(1S,9R,10R)-17-[(2-hydroxycyclopropyl)methyl]-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate?
The InChIKey is UNFZUUYVXOAOOK-VCLIMAMBSA-N. The full InChI is InChI=1S/C21H27NO4/c1-13(23)26-16-3-2-14-8-19-17-4-7-25-12-21(17,18(14)10-16)5-6-22(19)11-15-9-20(15)24/h2-3,10,15,17,19-20,24H,4-9,11-12H2,1H3/t15?,17-,19+,20?,21-/m0/s1.
What are the key properties of [(1S,9R,10R)-17-[(2-hydroxycyclopropyl)methyl]-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate?
[(1S,9R,10R)-17-[(2-hydroxycyclopropyl)methyl]-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate has a molecular weight of 357.45 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9R,10R)-17-[(2-hydroxycyclopropyl)methyl]-13-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] acetate is sourced from PubChem (CID 54362154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).