[(1S,14S,15S)-4,15-dihydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-yl] acetate

C18H21NO5 — CID 118701481

IUPAC[(1S,14S,15S)-4,15-dihydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-yl] acetate
SMILESCOc1cc2c(cc1O)[C@H]1C3C(=C[C@H](OC(C)=O)[C@H]1O)CCN3C2
InChIInChI=1S/C18H21NO5/c1-9(20)24-15-5-10-3-4-19-8-11-6-14(23-2)13(21)7-12(11)16(17(10)19)18(15)22/h5-7,15-18,21-22H,3-4,8H2,1-2H3/t15-,16-,17?,18+/m0/s1
InChIKeyGLXYETATWBSVGO-UKSPMXFCSA-N
MW331.37 g/mol
LogP1.30
Rot. Bonds2

About [(1S,14S,15S)-4,15-dihydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-yl] acetate

[(1S,14S,15S)-4,15-dihydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-yl] acetate (PubChem CID 118701481) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is [(1S,14S,15S)-4,15-dihydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-yl] acetate.

Molecular Properties

Compound Name[(1S,14S,15S)-4,15-dihydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-yl] acetate
PubChem CID118701481
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name[(1S,14S,15S)-4,15-dihydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-yl] acetate
SMILESCOc1cc2c(cc1O)[C@H]1C3C(=C[C@H](OC(C)=O)[C@H]1O)CCN3C2
InChIInChI=1S/C18H21NO5/c1-9(20)24-15-5-10-3-4-19-8-11-6-14(23-2)13(21)7-12(11)16(17(10)19)18(15)22/h5-7,15-18,21-22H,3-4,8H2,1-2H3/t15-,16-,17?,18+/m0/s1
InChIKeyGLXYETATWBSVGO-UKSPMXFCSA-N
XLogP1.30
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,14S,15S)-4,15-dihydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-yl] acetate with MolForge

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Related Compounds

(1S,14S,15S,16S)-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-ol;hydrochloride
CID 21117189
[(1S,15R,16S)-4-hydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-yl] acetate
CID 15765193
4,5-dimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-14,15-diol
CID 618065
(1S,14S,15S,16S)-4,5-dimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-14,15-diol
CID 22295120
4-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-5,15-diol
CID 615152
(1S,15S,16R)-4-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-5,15-diol
CID 162937885
(1R,14R,15S,16S)-4,5,15-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-ol
CID 162968523
[(1S,17S,18S,19S)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] 4-methylbenzoate
CID 53341695
(1S,15S,16R)-4,5-dimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-ol
CID 163014826
[(1S,17S,18S,19S)-17-tri(propan-2-yl)silyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate
CID 57400300
[(1S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate
CID 163067757
(1S,17S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol
CID 5319129

Frequently Asked Questions

What is the IUPAC name of [(1S,14S,15S)-4,15-dihydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-yl] acetate?
The IUPAC name of [(1S,14S,15S)-4,15-dihydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-yl] acetate (CID 118701481) is [(1S,14S,15S)-4,15-dihydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-yl] acetate.
What is the SMILES notation for [(1S,14S,15S)-4,15-dihydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-yl] acetate?
The canonical SMILES for [(1S,14S,15S)-4,15-dihydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-yl] acetate is COc1cc2c(cc1O)[C@H]1C3C(=C[C@H](OC(C)=O)[C@H]1O)CCN3C2.
What is the InChIKey of [(1S,14S,15S)-4,15-dihydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-yl] acetate?
The InChIKey is GLXYETATWBSVGO-UKSPMXFCSA-N. The full InChI is InChI=1S/C18H21NO5/c1-9(20)24-15-5-10-3-4-19-8-11-6-14(23-2)13(21)7-12(11)16(17(10)19)18(15)22/h5-7,15-18,21-22H,3-4,8H2,1-2H3/t15-,16-,17?,18+/m0/s1.
What are the key properties of [(1S,14S,15S)-4,15-dihydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-yl] acetate?
[(1S,14S,15S)-4,15-dihydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-yl] acetate has a molecular weight of 331.37 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,14S,15S)-4,15-dihydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-yl] acetate is sourced from PubChem (CID 118701481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).