(4S,5R,6Z,9S,10S,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 46887342

IUPAC(4S,5R,6Z,9S,10S,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)O[C@@H](C)[C@H](C)/C=C\C(=O)[C@@H](O)[C@@H](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-SUVNYLAZSA-N
MW414.46 g/mol
LogP2.21
Rot. Bonds1

About (4S,5R,6Z,9S,10S,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

(4S,5R,6Z,9S,10S,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 46887342) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is (4S,5R,6Z,9S,10S,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(4S,5R,6Z,9S,10S,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 CID46887342
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name(4S,5R,6Z,9S,10S,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)O[C@@H](C)[C@H](C)/C=C\C(=O)[C@@H](O)[C@@H](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-SUVNYLAZSA-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 (4S,5R,6Z,9S,10S,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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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6Z,9S,10S,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 (4S,5R,6Z,9S,10S,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 46887342) is (4S,5R,6Z,9S,10S,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 (4S,5R,6Z,9S,10S,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 (4S,5R,6Z,9S,10S,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)O[C@@H](C)[C@H](C)/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/3.
What is the InChIKey of (4S,5R,6Z,9S,10S,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-SUVNYLAZSA-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 (4S,5R,6Z,9S,10S,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?
(4S,5R,6Z,9S,10S,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 (4S,5R,6Z,9S,10S,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 46887342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).