(2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,18-dione

C20H23NO4 — CID 102095759

IUPAC(2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,18-dione
SMILESC[C@]12CC[C@@H]3c4cc5c(cc4CC[C@H]3[C@@H]1CCC2=O)OCC(=O)N5O
InChIInChI=1S/C20H23NO4/c1-20-7-6-12-13(15(20)4-5-18(20)22)3-2-11-8-17-16(9-14(11)12)21(24)19(23)10-25-17/h8-9,12-13,15,24H,2-7,10H2,1H3/t12-,13+,15-,20-/m0/s1
InChIKeyUEGQLXZYXHDYTJ-OOVWBHHBSA-N
MW341.41 g/mol
LogP3.23
Rot. Bonds

About (2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,18-dione

(2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,18-dione (PubChem CID 102095759) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,18-dione.

Molecular Properties

Compound Name(2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,18-dione
PubChem CID102095759
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,18-dione
SMILESC[C@]12CC[C@@H]3c4cc5c(cc4CC[C@H]3[C@@H]1CCC2=O)OCC(=O)N5O
InChIInChI=1S/C20H23NO4/c1-20-7-6-12-13(15(20)4-5-18(20)22)3-2-11-8-17-16(9-14(11)12)21(24)19(23)10-25-17/h8-9,12-13,15,24H,2-7,10H2,1H3/t12-,13+,15-,20-/m0/s1
InChIKeyUEGQLXZYXHDYTJ-OOVWBHHBSA-N
XLogP3.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,17,18-trione
CID 102095760
(8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22809806
(8R,9S,13S,14S)-2-dimethylarsanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 87793404
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
(8S,9R,13S,14S)-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 124837092
(2S,5S,9S,10R)-5-methyl-17,17-dioxo-16-oxa-17λ6-thia-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-trien-6-one
CID 127051960
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl](211At)astatine-211
CID 166025844
(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonic acid
CID 18641944
(8R,9S,13S,14R)-3-(hydroxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 129437989
(13S)-3-hydroxy-13-methyl-2-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 59711612

Frequently Asked Questions

What is the IUPAC name of (2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,18-dione?
The IUPAC name of (2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,18-dione (CID 102095759) is (2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,18-dione.
What is the SMILES notation for (2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,18-dione?
The canonical SMILES for (2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,18-dione is C[C@]12CC[C@@H]3c4cc5c(cc4CC[C@H]3[C@@H]1CCC2=O)OCC(=O)N5O.
What is the InChIKey of (2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,18-dione?
The InChIKey is UEGQLXZYXHDYTJ-OOVWBHHBSA-N. The full InChI is InChI=1S/C20H23NO4/c1-20-7-6-12-13(15(20)4-5-18(20)22)3-2-11-8-17-16(9-14(11)12)21(24)19(23)10-25-17/h8-9,12-13,15,24H,2-7,10H2,1H3/t12-,13+,15-,20-/m0/s1.
What are the key properties of (2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,18-dione?
(2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,18-dione has a molecular weight of 341.41 g/mol, XLogP of 3.23, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,9S,10R)-19-hydroxy-5-methyl-16-oxa-19-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),13,15(20)-triene-6,18-dione is sourced from PubChem (CID 102095759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).