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

C31H36FNO6 — CID 129235062

IUPAC(1S,4S,5R,6R,13S,14R,16S,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,14,15,15,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
SMILESCC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1Oc1noc2cccc(F)c12)[C@@]1(C)[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C31H36FNO6/c1-15-13-30-16(2)11-21-27(3,4)29(21,7)18(23(30)34)12-17-14-36-28(5,6)38-25(17)31(30,35)24(15)37-26-22-19(32)9-8-10-20(22)39-33-26/h8-10,12-13,16,18,21,24-25,35H,11,14H2,1-7H3/t16-,18-,21+,24+,25-,29+,30+,31-/m1/s1
InChIKeyUPFCDQAZEZVOML-COLKJXBGSA-N
MW537.63 g/mol
LogP5.37
Rot. Bonds2

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

(1S,4S,5R,6R,13S,14R,16S,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,14,15,15,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one (PubChem CID 129235062) has the molecular formula C31H36FNO6 and a molecular weight of 537.63 g/mol. Its IUPAC name is (1S,4S,5R,6R,13S,14R,16S,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,14,15,15,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one.

Molecular Properties

Compound Name(1S,4S,5R,6R,13S,14R,16S,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,14,15,15,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
PubChem CID129235062
Molecular FormulaC31H36FNO6
Molecular Weight537.63 g/mol
Exact Mass537.25
IUPAC Name(1S,4S,5R,6R,13S,14R,16S,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,14,15,15,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one
SMILESCC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1Oc1noc2cccc(F)c12)[C@@]1(C)[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C31H36FNO6/c1-15-13-30-16(2)11-21-27(3,4)29(21,7)18(23(30)34)12-17-14-36-28(5,6)38-25(17)31(30,35)24(15)37-26-22-19(32)9-8-10-20(22)39-33-26/h8-10,12-13,16,18,21,24-25,35H,11,14H2,1-7H3/t16-,18-,21+,24+,25-,29+,30+,31-/m1/s1
InChIKeyUPFCDQAZEZVOML-COLKJXBGSA-N
XLogP5.37
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,6R,13S,14R,16S,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,14,15,15,18-heptamethyl-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 (1S,4S,5R,6R,13S,14R,16S,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,14,15,15,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
The IUPAC name of (1S,4S,5R,6R,13S,14R,16S,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,14,15,15,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one (CID 129235062) is (1S,4S,5R,6R,13S,14R,16S,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,14,15,15,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one.
What is the SMILES notation for (1S,4S,5R,6R,13S,14R,16S,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,14,15,15,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
The canonical SMILES for (1S,4S,5R,6R,13S,14R,16S,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,14,15,15,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one is CC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1Oc1noc2cccc(F)c12)[C@@]1(C)[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of (1S,4S,5R,6R,13S,14R,16S,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,14,15,15,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
The InChIKey is UPFCDQAZEZVOML-COLKJXBGSA-N. The full InChI is InChI=1S/C31H36FNO6/c1-15-13-30-16(2)11-21-27(3,4)29(21,7)18(23(30)34)12-17-14-36-28(5,6)38-25(17)31(30,35)24(15)37-26-22-19(32)9-8-10-20(22)39-33-26/h8-10,12-13,16,18,21,24-25,35H,11,14H2,1-7H3/t16-,18-,21+,24+,25-,29+,30+,31-/m1/s1.
What are the key properties of (1S,4S,5R,6R,13S,14R,16S,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,14,15,15,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one?
(1S,4S,5R,6R,13S,14R,16S,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,14,15,15,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one has a molecular weight of 537.63 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6R,13S,14R,16S,18R)-4-[(4-fluoro-1,2-benzoxazol-3-yl)oxy]-5-hydroxy-3,8,8,14,15,15,18-heptamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-19-one is sourced from PubChem (CID 129235062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).