(1S,2S,4S,5S,7R,8R,9S,11S,13S)-15-benzoyl-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

C27H28O7 — CID 59638625

IUPAC(1S,2S,4S,5S,7R,8R,9S,11S,13S)-15-benzoyl-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4C(=O)c1ccccc1)[C@@H]2O
InChIInChI=1S/C27H28O7/c1-12(2)25-20(33-25)21-27(34-21)24(3)10-9-14-17(15(24)11-16-26(27,32-16)23(25)30)19(31-22(14)29)18(28)13-7-5-4-6-8-13/h4-8,12,15-16,19-21,23,30H,9-11H2,1-3H3/t15-,16-,19?,20-,21-,23+,24-,25-,26+,27+/m0/s1
InChIKeyAJHFKOYXGOQYCC-MUINJHHESA-N
MW464.51 g/mol
LogP2.35
Rot. Bonds3

About (1S,2S,4S,5S,7R,8R,9S,11S,13S)-15-benzoyl-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

(1S,2S,4S,5S,7R,8R,9S,11S,13S)-15-benzoyl-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one (PubChem CID 59638625) has the molecular formula C27H28O7 and a molecular weight of 464.51 g/mol. Its IUPAC name is (1S,2S,4S,5S,7R,8R,9S,11S,13S)-15-benzoyl-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one.

Molecular Properties

Compound Name(1S,2S,4S,5S,7R,8R,9S,11S,13S)-15-benzoyl-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
PubChem CID59638625
Molecular FormulaC27H28O7
Molecular Weight464.51 g/mol
Exact Mass464.18
IUPAC Name(1S,2S,4S,5S,7R,8R,9S,11S,13S)-15-benzoyl-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4C(=O)c1ccccc1)[C@@H]2O
InChIInChI=1S/C27H28O7/c1-12(2)25-20(33-25)21-27(34-21)24(3)10-9-14-17(15(24)11-16-26(27,32-16)23(25)30)19(31-22(14)29)18(28)13-7-5-4-6-8-13/h4-8,12,15-16,19-21,23,30H,9-11H2,1-3H3/t15-,16-,19?,20-,21-,23+,24-,25-,26+,27+/m0/s1
InChIKeyAJHFKOYXGOQYCC-MUINJHHESA-N
XLogP2.35
TPSA101.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5S,7R,8R,9S,11S,13S)-15-benzoyl-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one with MolForge

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Related Compounds

(1R,2R,4R,5S,7R,8S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 176519917
(1S,2R,4S,5S,7S,8R,9S,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 162862726
(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-(3-benzoylphenyl)propanoate
CID 86567159
(1S,2S,4R,5S,7S,8S,9S,11S,13S)-8-fluoro-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 10384027
(1S,2S,4R,5S,7S,8R,9S,11S,13S)-8-fluoro-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 24862939
(1S,2S,4S,5S,7S,9S,11S,13S)-8-fluoro-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 145450020
(1S,2S,4S,7R,8R,9S,11S,19S)-8,19-dihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 5322116
8-methoxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 121297650
methyl (1S,2R,6R,7R,9R,11R,12R,13R,15R,16R)-12-hydroxy-2,6-dimethyl-13-propan-2-yl-10,14,17-trioxahexacyclo[9.6.0.01,16.02,7.09,11.013,15]heptadecane-6-carboxylate
CID 98477471
2,2-dimethyl-4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid
CID 156848903
[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] pentanoate
CID 170238231
disodium;[(1S,2S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] phosphate
CID 58645454

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S,7R,8R,9S,11S,13S)-15-benzoyl-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The IUPAC name of (1S,2S,4S,5S,7R,8R,9S,11S,13S)-15-benzoyl-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one (CID 59638625) is (1S,2S,4S,5S,7R,8R,9S,11S,13S)-15-benzoyl-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one.
What is the SMILES notation for (1S,2S,4S,5S,7R,8R,9S,11S,13S)-15-benzoyl-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The canonical SMILES for (1S,2S,4S,5S,7R,8R,9S,11S,13S)-15-benzoyl-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one is CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4C(=O)c1ccccc1)[C@@H]2O.
What is the InChIKey of (1S,2S,4S,5S,7R,8R,9S,11S,13S)-15-benzoyl-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The InChIKey is AJHFKOYXGOQYCC-MUINJHHESA-N. The full InChI is InChI=1S/C27H28O7/c1-12(2)25-20(33-25)21-27(34-21)24(3)10-9-14-17(15(24)11-16-26(27,32-16)23(25)30)19(31-22(14)29)18(28)13-7-5-4-6-8-13/h4-8,12,15-16,19-21,23,30H,9-11H2,1-3H3/t15-,16-,19?,20-,21-,23+,24-,25-,26+,27+/m0/s1.
What are the key properties of (1S,2S,4S,5S,7R,8R,9S,11S,13S)-15-benzoyl-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
(1S,2S,4S,5S,7R,8R,9S,11S,13S)-15-benzoyl-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one has a molecular weight of 464.51 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S,7R,8R,9S,11S,13S)-15-benzoyl-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one is sourced from PubChem (CID 59638625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).