(1R,4S,17R)-5-prop-2-enyl-12-oxa-5-azapentacyclo[9.6.1.01,13.04,17.07,18]octadeca-7(18),8,10-triene-10,14,17-triol

C19H23NO4 — CID 88982990

IUPAC(1R,4S,17R)-5-prop-2-enyl-12-oxa-5-azapentacyclo[9.6.1.01,13.04,17.07,18]octadeca-7(18),8,10-triene-10,14,17-triol
SMILESC=CCN1Cc2ccc(O)c3c2[C@@]24CC[C@H]1[C@@]2(O)CCC(O)C4O3
InChIInChI=1S/C19H23NO4/c1-2-9-20-10-11-3-4-12(21)16-15(11)18-7-6-14(20)19(18,23)8-5-13(22)17(18)24-16/h2-4,13-14,17,21-23H,1,5-10H2/t13?,14-,17?,18+,19-/m0/s1
InChIKeyYTRAPTZGEICANC-FGGMFUCOSA-N
MW329.40 g/mol
LogP1.44
Rot. Bonds2

About (1R,4S,17R)-5-prop-2-enyl-12-oxa-5-azapentacyclo[9.6.1.01,13.04,17.07,18]octadeca-7(18),8,10-triene-10,14,17-triol

(1R,4S,17R)-5-prop-2-enyl-12-oxa-5-azapentacyclo[9.6.1.01,13.04,17.07,18]octadeca-7(18),8,10-triene-10,14,17-triol (PubChem CID 88982990) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (1R,4S,17R)-5-prop-2-enyl-12-oxa-5-azapentacyclo[9.6.1.01,13.04,17.07,18]octadeca-7(18),8,10-triene-10,14,17-triol.

Molecular Properties

Compound Name(1R,4S,17R)-5-prop-2-enyl-12-oxa-5-azapentacyclo[9.6.1.01,13.04,17.07,18]octadeca-7(18),8,10-triene-10,14,17-triol
PubChem CID88982990
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(1R,4S,17R)-5-prop-2-enyl-12-oxa-5-azapentacyclo[9.6.1.01,13.04,17.07,18]octadeca-7(18),8,10-triene-10,14,17-triol
SMILESC=CCN1Cc2ccc(O)c3c2[C@@]24CC[C@H]1[C@@]2(O)CCC(O)C4O3
InChIInChI=1S/C19H23NO4/c1-2-9-20-10-11-3-4-12(21)16-15(11)18-7-6-14(20)19(18,23)8-5-13(22)17(18)24-16/h2-4,13-14,17,21-23H,1,5-10H2/t13?,14-,17?,18+,19-/m0/s1
InChIKeyYTRAPTZGEICANC-FGGMFUCOSA-N
XLogP1.44
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4S,17R)-5-prop-2-enyl-12-oxa-5-azapentacyclo[9.6.1.01,13.04,17.07,18]octadeca-7(18),8,10-triene-10,14,17-triol with MolForge

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Related Compounds

(4R,4aS,7S,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 46782421
(4aR,7R,7aS,12bR)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 58012684
(4R,4aS,7S,7aR,12bS)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 71750907
(4aR,7R,7aR,12bS)-4a-methyl-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 24782603
(4aS,7R,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 44552759
3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 627484
(4R,4aS,7S,7aR,12bS)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 5463858
N-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]formamide
CID 88947671
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219
(4R,4aS,7S,7aR,12bS)-3-[(2-hydroxycyclobutyl)methyl]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 169441168
(4S,4aR,7R,7aS,12bR)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 133126394
(4R,4aS,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol;hydrochloride
CID 23581814

Frequently Asked Questions

What is the IUPAC name of (1R,4S,17R)-5-prop-2-enyl-12-oxa-5-azapentacyclo[9.6.1.01,13.04,17.07,18]octadeca-7(18),8,10-triene-10,14,17-triol?
The IUPAC name of (1R,4S,17R)-5-prop-2-enyl-12-oxa-5-azapentacyclo[9.6.1.01,13.04,17.07,18]octadeca-7(18),8,10-triene-10,14,17-triol (CID 88982990) is (1R,4S,17R)-5-prop-2-enyl-12-oxa-5-azapentacyclo[9.6.1.01,13.04,17.07,18]octadeca-7(18),8,10-triene-10,14,17-triol.
What is the SMILES notation for (1R,4S,17R)-5-prop-2-enyl-12-oxa-5-azapentacyclo[9.6.1.01,13.04,17.07,18]octadeca-7(18),8,10-triene-10,14,17-triol?
The canonical SMILES for (1R,4S,17R)-5-prop-2-enyl-12-oxa-5-azapentacyclo[9.6.1.01,13.04,17.07,18]octadeca-7(18),8,10-triene-10,14,17-triol is C=CCN1Cc2ccc(O)c3c2[C@@]24CC[C@H]1[C@@]2(O)CCC(O)C4O3.
What is the InChIKey of (1R,4S,17R)-5-prop-2-enyl-12-oxa-5-azapentacyclo[9.6.1.01,13.04,17.07,18]octadeca-7(18),8,10-triene-10,14,17-triol?
The InChIKey is YTRAPTZGEICANC-FGGMFUCOSA-N. The full InChI is InChI=1S/C19H23NO4/c1-2-9-20-10-11-3-4-12(21)16-15(11)18-7-6-14(20)19(18,23)8-5-13(22)17(18)24-16/h2-4,13-14,17,21-23H,1,5-10H2/t13?,14-,17?,18+,19-/m0/s1.
What are the key properties of (1R,4S,17R)-5-prop-2-enyl-12-oxa-5-azapentacyclo[9.6.1.01,13.04,17.07,18]octadeca-7(18),8,10-triene-10,14,17-triol?
(1R,4S,17R)-5-prop-2-enyl-12-oxa-5-azapentacyclo[9.6.1.01,13.04,17.07,18]octadeca-7(18),8,10-triene-10,14,17-triol has a molecular weight of 329.40 g/mol, XLogP of 1.44, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,17R)-5-prop-2-enyl-12-oxa-5-azapentacyclo[9.6.1.01,13.04,17.07,18]octadeca-7(18),8,10-triene-10,14,17-triol is sourced from PubChem (CID 88982990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).