(4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one

C30H34FNO6 — CID 72710143

IUPAC(4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
SMILESCC1=CC23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1Oc1noc2cccc(F)c12)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C30H34FNO6/c1-14-12-29-15(2)10-18-22(27(18,3)4)17(23(29)33)11-16-13-35-28(5,6)37-25(16)30(29,34)24(14)36-26-21-19(31)8-7-9-20(21)38-32-26/h7-9,11-12,15,17-18,22,24-25,34H,10,13H2,1-6H3/t15-,17+,18-,22+,24+,25-,29?,30-/m1/s1
InChIKeyVAVSIXQJRYXOEM-OWFWVBRKSA-N
MW523.60 g/mol
LogP4.98
Rot. Bonds2

About (4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one

(4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one (PubChem CID 72710143) has the molecular formula C30H34FNO6 and a molecular weight of 523.60 g/mol. Its IUPAC name is (4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one.

Molecular Properties

Compound Name(4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
PubChem CID72710143
Molecular FormulaC30H34FNO6
Molecular Weight523.60 g/mol
Exact Mass523.24
IUPAC Name(4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
SMILESCC1=CC23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1Oc1noc2cccc(F)c12)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C30H34FNO6/c1-14-12-29-15(2)10-18-22(27(18,3)4)17(23(29)33)11-16-13-35-28(5,6)37-25(16)30(29,34)24(14)36-26-21-19(31)8-7-9-20(21)38-32-26/h7-9,11-12,15,17-18,22,24-25,34H,10,13H2,1-6H3/t15-,17+,18-,22+,24+,25-,29?,30-/m1/s1
InChIKeyVAVSIXQJRYXOEM-OWFWVBRKSA-N
XLogP4.98
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
The IUPAC name of (4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one (CID 72710143) is (4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one.
What is the SMILES notation for (4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
The canonical SMILES for (4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one is CC1=CC23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1Oc1noc2cccc(F)c12)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of (4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
The InChIKey is VAVSIXQJRYXOEM-OWFWVBRKSA-N. The full InChI is InChI=1S/C30H34FNO6/c1-14-12-29-15(2)10-18-22(27(18,3)4)17(23(29)33)11-16-13-35-28(5,6)37-25(16)30(29,34)24(14)36-26-21-19(31)8-7-9-20(21)38-32-26/h7-9,11-12,15,17-18,22,24-25,34H,10,13H2,1-6H3/t15-,17+,18-,22+,24+,25-,29?,30-/m1/s1.
What are the key properties of (4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
(4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one has a molecular weight of 523.60 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R,13S,14R,16R,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one is sourced from PubChem (CID 72710143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).