(1R,4Z,6R,7S,14R,17S)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

C19H28NO7+ — CID 76957522

IUPAC(1R,4Z,6R,7S,14R,17S)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
SMILESC/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3(C)CC[C@@H](OC1=O)[C@@]23O
InChIInChI=1S/C19H28NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24-25H,6-11H2,1-3H3/q+1/b13-4-/t12-,15-,18-,19+,20+/m1/s1
InChIKeyCRWHRMSWJOLABX-OIMJGDGPSA-N
MW382.43 g/mol
LogP-0.37
Rot. Bonds1

About (1R,4Z,6R,7S,14R,17S)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

(1R,4Z,6R,7S,14R,17S)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione (PubChem CID 76957522) has the molecular formula C19H28NO7+ and a molecular weight of 382.43 g/mol. Its IUPAC name is (1R,4Z,6R,7S,14R,17S)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione.

Molecular Properties

Compound Name(1R,4Z,6R,7S,14R,17S)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
PubChem CID76957522
Molecular FormulaC19H28NO7+
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name(1R,4Z,6R,7S,14R,17S)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
SMILESC/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3(C)CC[C@@H](OC1=O)[C@@]23O
InChIInChI=1S/C19H28NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24-25H,6-11H2,1-3H3/q+1/b13-4-/t12-,15-,18-,19+,20+/m1/s1
InChIKeyCRWHRMSWJOLABX-OIMJGDGPSA-N
XLogP-0.37
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,4Z,6R,7S,14R,17S)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4Z,6R,7S,14R,17S)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione?
The IUPAC name of (1R,4Z,6R,7S,14R,17S)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione (CID 76957522) is (1R,4Z,6R,7S,14R,17S)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione.
What is the SMILES notation for (1R,4Z,6R,7S,14R,17S)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione?
The canonical SMILES for (1R,4Z,6R,7S,14R,17S)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione is C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3(C)CC[C@@H](OC1=O)[C@@]23O.
What is the InChIKey of (1R,4Z,6R,7S,14R,17S)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione?
The InChIKey is CRWHRMSWJOLABX-OIMJGDGPSA-N. The full InChI is InChI=1S/C19H28NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24-25H,6-11H2,1-3H3/q+1/b13-4-/t12-,15-,18-,19+,20+/m1/s1.
What are the key properties of (1R,4Z,6R,7S,14R,17S)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione?
(1R,4Z,6R,7S,14R,17S)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione has a molecular weight of 382.43 g/mol, XLogP of -0.37, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4Z,6R,7S,14R,17S)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione is sourced from PubChem (CID 76957522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).