(3S,8E,14R,18R)-14-(hydroxymethyl)-3,20,20-trimethyl-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-2,16-dione

C25H41NO4 — CID 58311340

IUPAC(3S,8E,14R,18R)-14-(hydroxymethyl)-3,20,20-trimethyl-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-2,16-dione
SMILESC[C@H]1CCCC/C=C/CCCC[C@@H](CO)CC(=O)C2[C@H]3CC(C)(C)OC3CN2C1=O
InChIInChI=1S/C25H41NO4/c1-18-12-10-8-6-4-5-7-9-11-13-19(17-27)14-21(28)23-20-15-25(2,3)30-22(20)16-26(23)24(18)29/h4-5,18-20,22-23,27H,6-17H2,1-3H3/b5-4+/t18-,19+,20-,22?,23?/m0/s1
InChIKeyRBBATJFBOQPRDN-ZLZISDMFSA-N
MW419.61 g/mol
LogP4.28
Rot. Bonds1

About (3S,8E,14R,18R)-14-(hydroxymethyl)-3,20,20-trimethyl-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-2,16-dione

(3S,8E,14R,18R)-14-(hydroxymethyl)-3,20,20-trimethyl-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-2,16-dione (PubChem CID 58311340) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is (3S,8E,14R,18R)-14-(hydroxymethyl)-3,20,20-trimethyl-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-2,16-dione.

Molecular Properties

Compound Name(3S,8E,14R,18R)-14-(hydroxymethyl)-3,20,20-trimethyl-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-2,16-dione
PubChem CID58311340
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Name(3S,8E,14R,18R)-14-(hydroxymethyl)-3,20,20-trimethyl-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-2,16-dione
SMILESC[C@H]1CCCC/C=C/CCCC[C@@H](CO)CC(=O)C2[C@H]3CC(C)(C)OC3CN2C1=O
InChIInChI=1S/C25H41NO4/c1-18-12-10-8-6-4-5-7-9-11-13-19(17-27)14-21(28)23-20-15-25(2,3)30-22(20)16-26(23)24(18)29/h4-5,18-20,22-23,27H,6-17H2,1-3H3/b5-4+/t18-,19+,20-,22?,23?/m0/s1
InChIKeyRBBATJFBOQPRDN-ZLZISDMFSA-N
XLogP4.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,8E,14R,18R)-14-(hydroxymethyl)-3,20,20-trimethyl-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-2,16-dione?
The IUPAC name of (3S,8E,14R,18R)-14-(hydroxymethyl)-3,20,20-trimethyl-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-2,16-dione (CID 58311340) is (3S,8E,14R,18R)-14-(hydroxymethyl)-3,20,20-trimethyl-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-2,16-dione.
What is the SMILES notation for (3S,8E,14R,18R)-14-(hydroxymethyl)-3,20,20-trimethyl-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-2,16-dione?
The canonical SMILES for (3S,8E,14R,18R)-14-(hydroxymethyl)-3,20,20-trimethyl-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-2,16-dione is C[C@H]1CCCC/C=C/CCCC[C@@H](CO)CC(=O)C2[C@H]3CC(C)(C)OC3CN2C1=O.
What is the InChIKey of (3S,8E,14R,18R)-14-(hydroxymethyl)-3,20,20-trimethyl-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-2,16-dione?
The InChIKey is RBBATJFBOQPRDN-ZLZISDMFSA-N. The full InChI is InChI=1S/C25H41NO4/c1-18-12-10-8-6-4-5-7-9-11-13-19(17-27)14-21(28)23-20-15-25(2,3)30-22(20)16-26(23)24(18)29/h4-5,18-20,22-23,27H,6-17H2,1-3H3/b5-4+/t18-,19+,20-,22?,23?/m0/s1.
What are the key properties of (3S,8E,14R,18R)-14-(hydroxymethyl)-3,20,20-trimethyl-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-2,16-dione?
(3S,8E,14R,18R)-14-(hydroxymethyl)-3,20,20-trimethyl-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-2,16-dione has a molecular weight of 419.61 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8E,14R,18R)-14-(hydroxymethyl)-3,20,20-trimethyl-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-2,16-dione is sourced from PubChem (CID 58311340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).