[(1S,2S,3R,11R)-17-(cyclopropylmethyl)-2-hydroxy-12-oxo-10-oxa-17-azahexacyclo[7.6.1.13,14.01,11.02,14.05,16]heptadeca-5(16),6,8-trien-8-yl] (2E,4E)-hexa-2,4-dienoate

C25H25NO5 — CID 146389958

IUPAC[(1S,2S,3R,11R)-17-(cyclopropylmethyl)-2-hydroxy-12-oxo-10-oxa-17-azahexacyclo[7.6.1.13,14.01,11.02,14.05,16]heptadeca-5(16),6,8-trien-8-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC45C[C@]31[C@]4(O)[C@@H](C2)N5CC1CC1
InChIInChI=1S/C25H25NO5/c1-2-3-4-5-19(28)30-17-9-8-15-10-18-25(29)23(26(18)12-14-6-7-14)11-16(27)22-24(25,13-23)20(15)21(17)31-22/h2-5,8-9,14,18,22,29H,6-7,10-13H2,1H3/b3-2+,5-4+/t18-,22+,23?,24+,25+/m1/s1
InChIKeyDVOKFZFFVYGHCZ-KEBFKYNISA-N
MW419.48 g/mol
LogP2.22
Rot. Bonds5

About [(1S,2S,3R,11R)-17-(cyclopropylmethyl)-2-hydroxy-12-oxo-10-oxa-17-azahexacyclo[7.6.1.13,14.01,11.02,14.05,16]heptadeca-5(16),6,8-trien-8-yl] (2E,4E)-hexa-2,4-dienoate

[(1S,2S,3R,11R)-17-(cyclopropylmethyl)-2-hydroxy-12-oxo-10-oxa-17-azahexacyclo[7.6.1.13,14.01,11.02,14.05,16]heptadeca-5(16),6,8-trien-8-yl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 146389958) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is [(1S,2S,3R,11R)-17-(cyclopropylmethyl)-2-hydroxy-12-oxo-10-oxa-17-azahexacyclo[7.6.1.13,14.01,11.02,14.05,16]heptadeca-5(16),6,8-trien-8-yl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[(1S,2S,3R,11R)-17-(cyclopropylmethyl)-2-hydroxy-12-oxo-10-oxa-17-azahexacyclo[7.6.1.13,14.01,11.02,14.05,16]heptadeca-5(16),6,8-trien-8-yl] (2E,4E)-hexa-2,4-dienoate
PubChem CID146389958
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name[(1S,2S,3R,11R)-17-(cyclopropylmethyl)-2-hydroxy-12-oxo-10-oxa-17-azahexacyclo[7.6.1.13,14.01,11.02,14.05,16]heptadeca-5(16),6,8-trien-8-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC45C[C@]31[C@]4(O)[C@@H](C2)N5CC1CC1
InChIInChI=1S/C25H25NO5/c1-2-3-4-5-19(28)30-17-9-8-15-10-18-25(29)23(26(18)12-14-6-7-14)11-16(27)22-24(25,13-23)20(15)21(17)31-22/h2-5,8-9,14,18,22,29H,6-7,10-13H2,1H3/b3-2+,5-4+/t18-,22+,23?,24+,25+/m1/s1
InChIKeyDVOKFZFFVYGHCZ-KEBFKYNISA-N
XLogP2.22
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,11R)-17-(cyclopropylmethyl)-2-hydroxy-12-oxo-10-oxa-17-azahexacyclo[7.6.1.13,14.01,11.02,14.05,16]heptadeca-5(16),6,8-trien-8-yl] (2E,4E)-hexa-2,4-dienoate with MolForge

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Related Compounds

bis[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] carbonate
CID 10078491
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-phenylprop-2-enoate
CID 25257431
[(1S,5S,6R,9R,17R)-8-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)-5-methoxy-16-oxa-8-azaheptacyclo[9.6.1.11,7.02,7.02,9.05,17.015,18]nonadeca-11(18),12,14-trien-14-yl] (2E)-5-methylhexa-2,4-dienoate
CID 146389961
[(4aS,7aR,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 10387691
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-methylpropanoate
CID 53477006
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N,N-dimethylcarbamate
CID 53477123
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] tert-butyl carbonate
CID 53477124
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 25257433
[7-(cyclobutylmethylamino)-13-ethyl-8,11-dihydroxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-trien-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 146389973
[(4S,4aR,7aS,12bR)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[2-[2-[[(4S,4aR,7aS,12bR)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyloxy]ethoxy]ethoxy]ethyl carbonate
CID 121338147
[(1R,2S,6R,15R)-5-(cyclopropylmethyl)-15-methoxy-19-(5-phenylpenta-2,4-dienoylamino)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-yl] 5-phenylpenta-2,4-dienoate
CID 91042722
[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] docosanoate
CID 150601838

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,11R)-17-(cyclopropylmethyl)-2-hydroxy-12-oxo-10-oxa-17-azahexacyclo[7.6.1.13,14.01,11.02,14.05,16]heptadeca-5(16),6,8-trien-8-yl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [(1S,2S,3R,11R)-17-(cyclopropylmethyl)-2-hydroxy-12-oxo-10-oxa-17-azahexacyclo[7.6.1.13,14.01,11.02,14.05,16]heptadeca-5(16),6,8-trien-8-yl] (2E,4E)-hexa-2,4-dienoate (CID 146389958) is [(1S,2S,3R,11R)-17-(cyclopropylmethyl)-2-hydroxy-12-oxo-10-oxa-17-azahexacyclo[7.6.1.13,14.01,11.02,14.05,16]heptadeca-5(16),6,8-trien-8-yl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [(1S,2S,3R,11R)-17-(cyclopropylmethyl)-2-hydroxy-12-oxo-10-oxa-17-azahexacyclo[7.6.1.13,14.01,11.02,14.05,16]heptadeca-5(16),6,8-trien-8-yl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [(1S,2S,3R,11R)-17-(cyclopropylmethyl)-2-hydroxy-12-oxo-10-oxa-17-azahexacyclo[7.6.1.13,14.01,11.02,14.05,16]heptadeca-5(16),6,8-trien-8-yl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC45C[C@]31[C@]4(O)[C@@H](C2)N5CC1CC1.
What is the InChIKey of [(1S,2S,3R,11R)-17-(cyclopropylmethyl)-2-hydroxy-12-oxo-10-oxa-17-azahexacyclo[7.6.1.13,14.01,11.02,14.05,16]heptadeca-5(16),6,8-trien-8-yl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is DVOKFZFFVYGHCZ-KEBFKYNISA-N. The full InChI is InChI=1S/C25H25NO5/c1-2-3-4-5-19(28)30-17-9-8-15-10-18-25(29)23(26(18)12-14-6-7-14)11-16(27)22-24(25,13-23)20(15)21(17)31-22/h2-5,8-9,14,18,22,29H,6-7,10-13H2,1H3/b3-2+,5-4+/t18-,22+,23?,24+,25+/m1/s1.
What are the key properties of [(1S,2S,3R,11R)-17-(cyclopropylmethyl)-2-hydroxy-12-oxo-10-oxa-17-azahexacyclo[7.6.1.13,14.01,11.02,14.05,16]heptadeca-5(16),6,8-trien-8-yl] (2E,4E)-hexa-2,4-dienoate?
[(1S,2S,3R,11R)-17-(cyclopropylmethyl)-2-hydroxy-12-oxo-10-oxa-17-azahexacyclo[7.6.1.13,14.01,11.02,14.05,16]heptadeca-5(16),6,8-trien-8-yl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 419.48 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,11R)-17-(cyclopropylmethyl)-2-hydroxy-12-oxo-10-oxa-17-azahexacyclo[7.6.1.13,14.01,11.02,14.05,16]heptadeca-5(16),6,8-trien-8-yl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 146389958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).