(5R,6Z,12E)-18-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione

C22H26N2O6 — CID 142805986

IUPAC(5R,6Z,12E)-18-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione
SMILESCCn1cnc2c3c(c(O)cc21)C(=O)OC(C)[C@H](C)/C=C\C(=O)C(O)C(O)C/C=C/3
InChIInChI=1S/C22H26N2O6/c1-4-24-11-23-20-14-6-5-7-16(25)21(28)17(26)9-8-12(2)13(3)30-22(29)19(14)18(27)10-15(20)24/h5-6,8-13,16,21,25,27-28H,4,7H2,1-3H3/b6-5+,9-8-/t12-,13?,16?,21?/m1/s1
InChIKeyVIJHFFKWROTCNY-CWJYKKGRSA-N
MW414.46 g/mol
LogP2.21
Rot. Bonds1

About (5R,6Z,12E)-18-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione

(5R,6Z,12E)-18-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione (PubChem CID 142805986) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is (5R,6Z,12E)-18-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione.

Molecular Properties

Compound Name(5R,6Z,12E)-18-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione
PubChem CID142805986
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name(5R,6Z,12E)-18-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione
SMILESCCn1cnc2c3c(c(O)cc21)C(=O)OC(C)[C@H](C)/C=C\C(=O)C(O)C(O)C/C=C/3
InChIInChI=1S/C22H26N2O6/c1-4-24-11-23-20-14-6-5-7-16(25)21(28)17(26)9-8-12(2)13(3)30-22(29)19(14)18(27)10-15(20)24/h5-6,8-13,16,21,25,27-28H,4,7H2,1-3H3/b6-5+,9-8-/t12-,13?,16?,21?/m1/s1
InChIKeyVIJHFFKWROTCNY-CWJYKKGRSA-N
XLogP2.21
TPSA121.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (5R,6Z,12E)-18-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione with MolForge

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Launch Full Analysis

Related Compounds

(4S,5S,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione
CID 58304979
(6Z,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 126636332
(4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-16-methoxy-4,5,9-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,21-dihydroxy-4,5,9,18-tetramethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-10,18-dihydroxy-4,5,9-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4,5,7-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,7-trimethyl-16-morpholin-4-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 158857727
(4S,5R,6Z,12E)-9,10,18-trihydroxy-16-(2-imidazol-1-ylethoxy)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 59467250
N-ethyl-N'-methyl-N-[2-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]methanimidamide
CID 143015459
N-[[(4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide
CID 59467076
(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58750273
2-[[(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]amino]oxyacetic acid
CID 143752264
(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-[4-(1H-imidazol-2-yl)butoxy]-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58304964
(4S,5R,6Z,9S,10S,12E)-17-chloro-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione
CID 59467176
(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-5,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 46882829
(5S,9R,11Z,13R,14S)-10-hydroxy-7,7,13,14,18,21-hexamethyl-6,8,15-trioxa-21,23-diazatetracyclo[15.7.0.05,9.020,24]tetracosa-1(17),2,11,18,20(24),22-hexaen-16-one
CID 159352234

Frequently Asked Questions

What is the IUPAC name of (5R,6Z,12E)-18-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione?
The IUPAC name of (5R,6Z,12E)-18-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione (CID 142805986) is (5R,6Z,12E)-18-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione.
What is the SMILES notation for (5R,6Z,12E)-18-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione?
The canonical SMILES for (5R,6Z,12E)-18-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione is CCn1cnc2c3c(c(O)cc21)C(=O)OC(C)[C@H](C)/C=C\C(=O)C(O)C(O)C/C=C/3.
What is the InChIKey of (5R,6Z,12E)-18-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione?
The InChIKey is VIJHFFKWROTCNY-CWJYKKGRSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-4-24-11-23-20-14-6-5-7-16(25)21(28)17(26)9-8-12(2)13(3)30-22(29)19(14)18(27)10-15(20)24/h5-6,8-13,16,21,25,27-28H,4,7H2,1-3H3/b6-5+,9-8-/t12-,13?,16?,21?/m1/s1.
What are the key properties of (5R,6Z,12E)-18-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione?
(5R,6Z,12E)-18-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione has a molecular weight of 414.46 g/mol, XLogP of 2.21, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6Z,12E)-18-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione is sourced from PubChem (CID 142805986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).