(Z)-4-hydroxy-2-[(2S,4S,6S)-2-hydroxy-4,15-dimethyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl]-4-oxobut-2-enoate

C22H21NO6 — CID 173353880

IUPAC(Z)-4-hydroxy-2-[(2S,4S,6S)-2-hydroxy-4,15-dimethyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl]-4-oxobut-2-enoate
SMILESCc1cccc2c1Oc1ccccc1[C@H]1C[N@+](C)(/C(=C\C(=O)O)C(=O)[O-])C[C@@]21O
InChIInChI=1S/C22H21NO6/c1-13-6-5-8-15-20(13)29-18-9-4-3-7-14(18)16-11-23(2,12-22(15,16)28)17(21(26)27)10-19(24)25/h3-10,16,28H,11-12H2,1-2H3,(H-,24,25,26,27)/b17-10-/t16-,22-,23+/m1/s1
InChIKeyVXHGWGAJCZIIIW-WKAIZMJESA-N
MW395.41 g/mol
LogP1.25
Rot. Bonds3

About (Z)-4-hydroxy-2-[(2S,4S,6S)-2-hydroxy-4,15-dimethyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl]-4-oxobut-2-enoate

(Z)-4-hydroxy-2-[(2S,4S,6S)-2-hydroxy-4,15-dimethyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl]-4-oxobut-2-enoate (PubChem CID 173353880) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is (Z)-4-hydroxy-2-[(2S,4S,6S)-2-hydroxy-4,15-dimethyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(Z)-4-hydroxy-2-[(2S,4S,6S)-2-hydroxy-4,15-dimethyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl]-4-oxobut-2-enoate
PubChem CID173353880
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name(Z)-4-hydroxy-2-[(2S,4S,6S)-2-hydroxy-4,15-dimethyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl]-4-oxobut-2-enoate
SMILESCc1cccc2c1Oc1ccccc1[C@H]1C[N@+](C)(/C(=C\C(=O)O)C(=O)[O-])C[C@@]21O
InChIInChI=1S/C22H21NO6/c1-13-6-5-8-15-20(13)29-18-9-4-3-7-14(18)16-11-23(2,12-22(15,16)28)17(21(26)27)10-19(24)25/h3-10,16,28H,11-12H2,1-2H3,(H-,24,25,26,27)/b17-10-/t16-,22-,23+/m1/s1
InChIKeyVXHGWGAJCZIIIW-WKAIZMJESA-N
XLogP1.25
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (Z)-4-hydroxy-2-[(2S,4S,6S)-2-hydroxy-4,15-dimethyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl]-4-oxobut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-2-[(2S,4S,6S)-2-hydroxy-4,15-dimethyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl]-4-oxobut-2-enoate?
The IUPAC name of (Z)-4-hydroxy-2-[(2S,4S,6S)-2-hydroxy-4,15-dimethyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl]-4-oxobut-2-enoate (CID 173353880) is (Z)-4-hydroxy-2-[(2S,4S,6S)-2-hydroxy-4,15-dimethyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl]-4-oxobut-2-enoate.
What is the SMILES notation for (Z)-4-hydroxy-2-[(2S,4S,6S)-2-hydroxy-4,15-dimethyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl]-4-oxobut-2-enoate?
The canonical SMILES for (Z)-4-hydroxy-2-[(2S,4S,6S)-2-hydroxy-4,15-dimethyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl]-4-oxobut-2-enoate is Cc1cccc2c1Oc1ccccc1[C@H]1C[N@+](C)(/C(=C\C(=O)O)C(=O)[O-])C[C@@]21O.
What is the InChIKey of (Z)-4-hydroxy-2-[(2S,4S,6S)-2-hydroxy-4,15-dimethyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl]-4-oxobut-2-enoate?
The InChIKey is VXHGWGAJCZIIIW-WKAIZMJESA-N. The full InChI is InChI=1S/C22H21NO6/c1-13-6-5-8-15-20(13)29-18-9-4-3-7-14(18)16-11-23(2,12-22(15,16)28)17(21(26)27)10-19(24)25/h3-10,16,28H,11-12H2,1-2H3,(H-,24,25,26,27)/b17-10-/t16-,22-,23+/m1/s1.
What are the key properties of (Z)-4-hydroxy-2-[(2S,4S,6S)-2-hydroxy-4,15-dimethyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl]-4-oxobut-2-enoate?
(Z)-4-hydroxy-2-[(2S,4S,6S)-2-hydroxy-4,15-dimethyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl]-4-oxobut-2-enoate has a molecular weight of 395.41 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-2-[(2S,4S,6S)-2-hydroxy-4,15-dimethyl-13-oxa-4-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 173353880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).