3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

C24H41NO5 — CID 18343642

IUPAC3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C=C(\C)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1
InChIInChI=1S/C24H41NO5/c1-8-14(2)17-12-19-24(7,30-19)11-9-10-15(3)21(28)16(4)22(29)23(5,6)18(26)13-20(27)25-17/h8,15-19,21,26,28H,9-13H2,1-7H3,(H,25,27)/b14-8+
InChIKeyVNQSCFCDSWTWRF-RIYZIHGNSA-N
MW423.59 g/mol
LogP3.15
Rot. Bonds1

About 3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 18343642) has the molecular formula C24H41NO5 and a molecular weight of 423.59 g/mol. Its IUPAC name is 3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID18343642
Molecular FormulaC24H41NO5
Molecular Weight423.59 g/mol
Exact Mass423.30
IUPAC Name3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C=C(\C)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1
InChIInChI=1S/C24H41NO5/c1-8-14(2)17-12-19-24(7,30-19)11-9-10-15(3)21(28)16(4)22(29)23(5,6)18(26)13-20(27)25-17/h8,15-19,21,26,28H,9-13H2,1-7H3,(H,25,27)/b14-8+
InChIKeyVNQSCFCDSWTWRF-RIYZIHGNSA-N
XLogP3.15
TPSA99.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Related Compounds

11-[3-[(E)-2-amino-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid
CID 18343627
(13Z)-15-acetyl-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclopentadec-13-ene-2,6-dione
CID 44223668
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E,4E)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 59747326
(1S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 88907297
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 91054717
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 91573893
(4S,7R,8S,9S,11E,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-azacyclohexadeca-11,13-diene-2,6-dione
CID 142177233
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E,4Z)-4-(2-methyl-4H-1,3-thiazol-5-ylidene)but-2-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 160664331
(4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-iodoprop-1-en-2-yl]-5,5,7,9-tetramethyl-1-azacyclohexadec-13-ene-2,6-dione
CID 162458843
(10R,11S)-11-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-[(2R)-2-methyl-2,3-dihydrothiophen-4-yl]prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 163685523
(4S,13Z)-4-hydroxy-5,7,9,13-tetramethyl-1-azacyclohexadec-13-ene-2,6,10-trione
CID 142095362
(13Z,15S)-4-hydroxy-5,5,7,9,13,15-hexamethyl-1-azacyclohexadec-13-ene-2,6-dione
CID 142247799

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of 3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 18343642) is 3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for 3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for 3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is C/C=C(\C)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1.
What is the InChIKey of 3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is VNQSCFCDSWTWRF-RIYZIHGNSA-N. The full InChI is InChI=1S/C24H41NO5/c1-8-14(2)17-12-19-24(7,30-19)11-9-10-15(3)21(28)16(4)22(29)23(5,6)18(26)13-20(27)25-17/h8,15-19,21,26,28H,9-13H2,1-7H3,(H,25,27)/b14-8+.
What are the key properties of 3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?
3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 423.59 g/mol, XLogP of 3.15, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 18343642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).