(3S,14R,17S,18R)-14-(hydroxymethyl)-3,20,20-trimethyl-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-2,16-dione

C25H41NO4 — CID 123643131

IUPAC(3S,14R,17S,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]1CCCCC=CCCCC[C@@H](CO)CC(=O)[C@@H]2[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/t18-,19+,20-,22?,23-/m0/s1
InChIKeyRBBATJFBOQPRDN-AFPSFERYSA-N
MW419.61 g/mol
LogP4.28
Rot. Bonds1

About (3S,14R,17S,18R)-14-(hydroxymethyl)-3,20,20-trimethyl-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-2,16-dione

(3S,14R,17S,18R)-14-(hydroxymethyl)-3,20,20-trimethyl-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-2,16-dione (PubChem CID 123643131) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is (3S,14R,17S,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,14R,17S,18R)-14-(hydroxymethyl)-3,20,20-trimethyl-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-2,16-dione
PubChem CID123643131
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Name(3S,14R,17S,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]1CCCCC=CCCCC[C@@H](CO)CC(=O)[C@@H]2[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/t18-,19+,20-,22?,23-/m0/s1
InChIKeyRBBATJFBOQPRDN-AFPSFERYSA-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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Related Compounds

methyl (3aR,6R,6aS)-6-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2,5,6a-trimethyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 57872171
methyl (3aR,6R,6aS)-6-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2,5,6a-trimethyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 57872182
methyl (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2,5,6a-trimethyl-4-oxo-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 57872227
(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carbaldehyde
CID 58311024
2-hydroxy-2-[(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetonitrile
CID 58311069
methyl (2R)-2-[2-[(3aR,4S)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]-2-oxoethyl]oct-7-enoate
CID 58311079
2-hydroxy-2-[(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetamide
CID 58311235
2-oxo-2-[(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]acetamide
CID 58311302
(3S,8E,14R,17S,18R)-14-(hydroxymethyl)-3,20,20-trimethyl-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-2,16-dione
CID 58311325
(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
methyl (3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-14-carboxylate
CID 58311389
methyl (2R)-2-[2-[(3aR)-2,2-dimethyl-5-(2-methyloct-7-enoyl)-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]-2-oxoethyl]oct-7-enoate
CID 58311425

Frequently Asked Questions

What is the IUPAC name of (3S,14R,17S,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,14R,17S,18R)-14-(hydroxymethyl)-3,20,20-trimethyl-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-2,16-dione (CID 123643131) is (3S,14R,17S,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,14R,17S,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,14R,17S,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]1CCCCC=CCCCC[C@@H](CO)CC(=O)[C@@H]2[C@H]3CC(C)(C)OC3CN2C1=O.
What is the InChIKey of (3S,14R,17S,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-AFPSFERYSA-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/t18-,19+,20-,22?,23-/m0/s1.
What are the key properties of (3S,14R,17S,18R)-14-(hydroxymethyl)-3,20,20-trimethyl-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-ene-2,16-dione?
(3S,14R,17S,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,14R,17S,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 123643131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).