[(3S,4R,5S,8R)-4-hydroxy-8-methyl-2-oxo-3-[(1S,2R,5R,6R,9S,14S,15R,18S,19S)-2,6,14-trimethyl-3-oxo-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-1,6-dioxaspiro[4.4]nonan-8-yl] acetate

C40H48O8 — CID 102097562

IUPAC[(3S,4R,5S,8R)-4-hydroxy-8-methyl-2-oxo-3-[(1S,2R,5R,6R,9S,14S,15R,18S,19S)-2,6,14-trimethyl-3-oxo-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-1,6-dioxaspiro[4.4]nonan-8-yl] acetate
SMILESCC(=O)O[C@@]1(C)CO[C@@]2(C1)OC(=O)[C@@H]([C@@H]1CC[C@]34C[C@]13C=C[C@@H]1[C@@]3(C)CC=C5C[C@@H](c6ccccc6)OC[C@]5(C)[C@@H]3CC(=O)[C@]14C)[C@H]2O
InChIInChI=1S/C40H48O8/c1-23(41)47-34(2)19-40(46-21-34)32(43)31(33(44)48-40)26-12-16-39-20-38(26,39)15-13-28-35(3)14-11-25-17-27(24-9-7-6-8-10-24)45-22-36(25,4)29(35)18-30(42)37(28,39)5/h6-11,13,15,26-29,31-32,43H,12,14,16-22H2,1-5H3/t26-,27-,28+,29+,31-,32+,34+,35+,36-,37-,38+,39+,40-/m0/s1
InChIKeyAFPMYCKJJGHSPC-DKCBCMCWSA-N
MW656.82 g/mol
LogP6.03
Rot. Bonds3

About [(3S,4R,5S,8R)-4-hydroxy-8-methyl-2-oxo-3-[(1S,2R,5R,6R,9S,14S,15R,18S,19S)-2,6,14-trimethyl-3-oxo-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-1,6-dioxaspiro[4.4]nonan-8-yl] acetate

[(3S,4R,5S,8R)-4-hydroxy-8-methyl-2-oxo-3-[(1S,2R,5R,6R,9S,14S,15R,18S,19S)-2,6,14-trimethyl-3-oxo-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-1,6-dioxaspiro[4.4]nonan-8-yl] acetate (PubChem CID 102097562) has the molecular formula C40H48O8 and a molecular weight of 656.82 g/mol. Its IUPAC name is [(3S,4R,5S,8R)-4-hydroxy-8-methyl-2-oxo-3-[(1S,2R,5R,6R,9S,14S,15R,18S,19S)-2,6,14-trimethyl-3-oxo-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-1,6-dioxaspiro[4.4]nonan-8-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5S,8R)-4-hydroxy-8-methyl-2-oxo-3-[(1S,2R,5R,6R,9S,14S,15R,18S,19S)-2,6,14-trimethyl-3-oxo-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-1,6-dioxaspiro[4.4]nonan-8-yl] acetate
PubChem CID102097562
Molecular FormulaC40H48O8
Molecular Weight656.82 g/mol
Exact Mass656.33
IUPAC Name[(3S,4R,5S,8R)-4-hydroxy-8-methyl-2-oxo-3-[(1S,2R,5R,6R,9S,14S,15R,18S,19S)-2,6,14-trimethyl-3-oxo-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-1,6-dioxaspiro[4.4]nonan-8-yl] acetate
SMILESCC(=O)O[C@@]1(C)CO[C@@]2(C1)OC(=O)[C@@H]([C@@H]1CC[C@]34C[C@]13C=C[C@@H]1[C@@]3(C)CC=C5C[C@@H](c6ccccc6)OC[C@]5(C)[C@@H]3CC(=O)[C@]14C)[C@H]2O
InChIInChI=1S/C40H48O8/c1-23(41)47-34(2)19-40(46-21-34)32(43)31(33(44)48-40)26-12-16-39-20-38(26,39)15-13-28-35(3)14-11-25-17-27(24-9-7-6-8-10-24)45-22-36(25,4)29(35)18-30(42)37(28,39)5/h6-11,13,15,26-29,31-32,43H,12,14,16-22H2,1-5H3/t26-,27-,28+,29+,31-,32+,34+,35+,36-,37-,38+,39+,40-/m0/s1
InChIKeyAFPMYCKJJGHSPC-DKCBCMCWSA-N
XLogP6.03
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.82
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S,4R,5S,8R)-4-hydroxy-8-methyl-2-oxo-3-[(1S,2R,5R,6R,9S,14S,15R,18S,19S)-2,6,14-trimethyl-3-oxo-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-1,6-dioxaspiro[4.4]nonan-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S,8R)-4-hydroxy-8-methyl-2-oxo-3-[(1S,2R,5R,6R,9S,14S,15R,18S,19S)-2,6,14-trimethyl-3-oxo-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-1,6-dioxaspiro[4.4]nonan-8-yl] acetate?
The IUPAC name of [(3S,4R,5S,8R)-4-hydroxy-8-methyl-2-oxo-3-[(1S,2R,5R,6R,9S,14S,15R,18S,19S)-2,6,14-trimethyl-3-oxo-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-1,6-dioxaspiro[4.4]nonan-8-yl] acetate (CID 102097562) is [(3S,4R,5S,8R)-4-hydroxy-8-methyl-2-oxo-3-[(1S,2R,5R,6R,9S,14S,15R,18S,19S)-2,6,14-trimethyl-3-oxo-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-1,6-dioxaspiro[4.4]nonan-8-yl] acetate.
What is the SMILES notation for [(3S,4R,5S,8R)-4-hydroxy-8-methyl-2-oxo-3-[(1S,2R,5R,6R,9S,14S,15R,18S,19S)-2,6,14-trimethyl-3-oxo-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-1,6-dioxaspiro[4.4]nonan-8-yl] acetate?
The canonical SMILES for [(3S,4R,5S,8R)-4-hydroxy-8-methyl-2-oxo-3-[(1S,2R,5R,6R,9S,14S,15R,18S,19S)-2,6,14-trimethyl-3-oxo-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-1,6-dioxaspiro[4.4]nonan-8-yl] acetate is CC(=O)O[C@@]1(C)CO[C@@]2(C1)OC(=O)[C@@H]([C@@H]1CC[C@]34C[C@]13C=C[C@@H]1[C@@]3(C)CC=C5C[C@@H](c6ccccc6)OC[C@]5(C)[C@@H]3CC(=O)[C@]14C)[C@H]2O.
What is the InChIKey of [(3S,4R,5S,8R)-4-hydroxy-8-methyl-2-oxo-3-[(1S,2R,5R,6R,9S,14S,15R,18S,19S)-2,6,14-trimethyl-3-oxo-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-1,6-dioxaspiro[4.4]nonan-8-yl] acetate?
The InChIKey is AFPMYCKJJGHSPC-DKCBCMCWSA-N. The full InChI is InChI=1S/C40H48O8/c1-23(41)47-34(2)19-40(46-21-34)32(43)31(33(44)48-40)26-12-16-39-20-38(26,39)15-13-28-35(3)14-11-25-17-27(24-9-7-6-8-10-24)45-22-36(25,4)29(35)18-30(42)37(28,39)5/h6-11,13,15,26-29,31-32,43H,12,14,16-22H2,1-5H3/t26-,27-,28+,29+,31-,32+,34+,35+,36-,37-,38+,39+,40-/m0/s1.
What are the key properties of [(3S,4R,5S,8R)-4-hydroxy-8-methyl-2-oxo-3-[(1S,2R,5R,6R,9S,14S,15R,18S,19S)-2,6,14-trimethyl-3-oxo-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-1,6-dioxaspiro[4.4]nonan-8-yl] acetate?
[(3S,4R,5S,8R)-4-hydroxy-8-methyl-2-oxo-3-[(1S,2R,5R,6R,9S,14S,15R,18S,19S)-2,6,14-trimethyl-3-oxo-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-1,6-dioxaspiro[4.4]nonan-8-yl] acetate has a molecular weight of 656.82 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S,8R)-4-hydroxy-8-methyl-2-oxo-3-[(1S,2R,5R,6R,9S,14S,15R,18S,19S)-2,6,14-trimethyl-3-oxo-9-phenyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-1,6-dioxaspiro[4.4]nonan-8-yl] acetate is sourced from PubChem (CID 102097562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).