(E)-3-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]but-2-enenitrile

C24H37NO6 — CID 58542622

IUPAC(E)-3-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]but-2-enenitrile
SMILESC/C(=C\C#N)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C24H37NO6/c1-14(9-11-25)17-12-19-24(6,31-19)10-7-8-15(2)21(28)16(3)22(29)23(4,5)18(26)13-20(27)30-17/h9,15-19,21,26,28H,7-8,10,12-13H2,1-6H3/b14-9+/t15-,16+,17-,18-,19-,21-,24+/m0/s1
InChIKeyGENBOTXVZQZWKG-JHDGAHBMSA-N
MW435.56 g/mol
LogP3.08
Rot. Bonds1

About (E)-3-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]but-2-enenitrile

(E)-3-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]but-2-enenitrile (PubChem CID 58542622) has the molecular formula C24H37NO6 and a molecular weight of 435.56 g/mol. Its IUPAC name is (E)-3-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]but-2-enenitrile
PubChem CID58542622
Molecular FormulaC24H37NO6
Molecular Weight435.56 g/mol
Exact Mass435.26
IUPAC Name(E)-3-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]but-2-enenitrile
SMILESC/C(=C\C#N)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C24H37NO6/c1-14(9-11-25)17-12-19-24(6,31-19)10-7-8-15(2)21(28)16(3)22(29)23(4,5)18(26)13-20(27)30-17/h9,15-19,21,26,28H,7-8,10,12-13H2,1-6H3/b14-9+/t15-,16+,17-,18-,19-,21-,24+/m0/s1
InChIKeyGENBOTXVZQZWKG-JHDGAHBMSA-N
XLogP3.08
TPSA120.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]but-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]but-2-enenitrile?
The IUPAC name of (E)-3-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]but-2-enenitrile (CID 58542622) is (E)-3-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]but-2-enenitrile.
What is the SMILES notation for (E)-3-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]but-2-enenitrile?
The canonical SMILES for (E)-3-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]but-2-enenitrile is C/C(=C\C#N)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.
What is the InChIKey of (E)-3-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]but-2-enenitrile?
The InChIKey is GENBOTXVZQZWKG-JHDGAHBMSA-N. The full InChI is InChI=1S/C24H37NO6/c1-14(9-11-25)17-12-19-24(6,31-19)10-7-8-15(2)21(28)16(3)22(29)23(4,5)18(26)13-20(27)30-17/h9,15-19,21,26,28H,7-8,10,12-13H2,1-6H3/b14-9+/t15-,16+,17-,18-,19-,21-,24+/m0/s1.
What are the key properties of (E)-3-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]but-2-enenitrile?
(E)-3-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]but-2-enenitrile has a molecular weight of 435.56 g/mol, XLogP of 3.08, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]but-2-enenitrile is sourced from PubChem (CID 58542622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).