(4S,7R,8S,9S,13E,16S)-7-but-3-enyl-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione

C31H43NO6 — CID 173113727

IUPAC(4S,7R,8S,9S,13E,16S)-7-but-3-enyl-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC=CCC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3oc(C)nc3c2)C/C=C(\C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C31H43NO6/c1-7-8-12-23-29(35)20(3)11-9-10-19(2)13-15-25(22-14-16-26-24(17-22)32-21(4)37-26)38-28(34)18-27(33)31(5,6)30(23)36/h7,13-14,16-17,20,23,25,27,29,33,35H,1,8-12,15,18H2,2-6H3/b19-13+/t20-,23+,25-,27-,29-/m0/s1
InChIKeyZFDBNVNNUAAWCX-CMVFLZRJSA-N
MW525.69 g/mol
LogP6.17
Rot. Bonds4

About (4S,7R,8S,9S,13E,16S)-7-but-3-enyl-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9S,13E,16S)-7-but-3-enyl-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 173113727) has the molecular formula C31H43NO6 and a molecular weight of 525.69 g/mol. Its IUPAC name is (4S,7R,8S,9S,13E,16S)-7-but-3-enyl-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,13E,16S)-7-but-3-enyl-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID173113727
Molecular FormulaC31H43NO6
Molecular Weight525.69 g/mol
Exact Mass525.31
IUPAC Name(4S,7R,8S,9S,13E,16S)-7-but-3-enyl-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC=CCC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3oc(C)nc3c2)C/C=C(\C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C31H43NO6/c1-7-8-12-23-29(35)20(3)11-9-10-19(2)13-15-25(22-14-16-26-24(17-22)32-21(4)37-26)38-28(34)18-27(33)31(5,6)30(23)36/h7,13-14,16-17,20,23,25,27,29,33,35H,1,8-12,15,18H2,2-6H3/b19-13+/t20-,23+,25-,27-,29-/m0/s1
InChIKeyZFDBNVNNUAAWCX-CMVFLZRJSA-N
XLogP6.17
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S,13E,16S)-7-but-3-enyl-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,13E,16S)-7-but-3-enyl-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,13E,16S)-7-but-3-enyl-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione (CID 173113727) is (4S,7R,8S,9S,13E,16S)-7-but-3-enyl-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,13E,16S)-7-but-3-enyl-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,13E,16S)-7-but-3-enyl-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione is C=CCC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3oc(C)nc3c2)C/C=C(\C)CCC[C@H](C)[C@@H]1O.
What is the InChIKey of (4S,7R,8S,9S,13E,16S)-7-but-3-enyl-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is ZFDBNVNNUAAWCX-CMVFLZRJSA-N. The full InChI is InChI=1S/C31H43NO6/c1-7-8-12-23-29(35)20(3)11-9-10-19(2)13-15-25(22-14-16-26-24(17-22)32-21(4)37-26)38-28(34)18-27(33)31(5,6)30(23)36/h7,13-14,16-17,20,23,25,27,29,33,35H,1,8-12,15,18H2,2-6H3/b19-13+/t20-,23+,25-,27-,29-/m0/s1.
What are the key properties of (4S,7R,8S,9S,13E,16S)-7-but-3-enyl-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione?
(4S,7R,8S,9S,13E,16S)-7-but-3-enyl-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 525.69 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,13E,16S)-7-but-3-enyl-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzoxazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 173113727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).