1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-9-(benzenesulfonylmethyl)-10-hydroxy-14,15-dimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one

C41H50O10S — CID 11227950

IUPAC1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-9-(benzenesulfonylmethyl)-10-hydroxy-14,15-dimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one
SMILESCC(=O)C[C@@H]1O[C@@H]2[C@@H](CS(=O)(=O)c3ccccc3)[C@H](O)[C@@H]3O[C@]4(C[C@H](OCc5ccccc5)CO4)[C@@H](C)[C@H](C)[C@H]3O[C@H]2C[C@H]1OCc1ccccc1
InChIInChI=1S/C41H50O10S/c1-26(42)19-35-34(47-23-30-15-9-5-10-16-30)20-36-39(49-35)33(25-52(44,45)32-17-11-6-12-18-32)37(43)40-38(50-36)27(2)28(3)41(51-40)21-31(24-48-41)46-22-29-13-7-4-8-14-29/h4-18,27-28,31,33-40,43H,19-25H2,1-3H3/t27-,28-,31-,33-,34+,35-,36-,37-,38+,39+,40-,41+/m0/s1
InChIKeyWMJFCXCHGAJYFF-BRCXYWMQSA-N
MW734.91 g/mol
LogP5.30
Rot. Bonds11

About 1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-9-(benzenesulfonylmethyl)-10-hydroxy-14,15-dimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one

1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-9-(benzenesulfonylmethyl)-10-hydroxy-14,15-dimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one (PubChem CID 11227950) has the molecular formula C41H50O10S and a molecular weight of 734.91 g/mol. Its IUPAC name is 1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-9-(benzenesulfonylmethyl)-10-hydroxy-14,15-dimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one.

Molecular Properties

Compound Name1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-9-(benzenesulfonylmethyl)-10-hydroxy-14,15-dimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one
PubChem CID11227950
Molecular FormulaC41H50O10S
Molecular Weight734.91 g/mol
Exact Mass734.31
IUPAC Name1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-9-(benzenesulfonylmethyl)-10-hydroxy-14,15-dimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one
SMILESCC(=O)C[C@@H]1O[C@@H]2[C@@H](CS(=O)(=O)c3ccccc3)[C@H](O)[C@@H]3O[C@]4(C[C@H](OCc5ccccc5)CO4)[C@@H](C)[C@H](C)[C@H]3O[C@H]2C[C@H]1OCc1ccccc1
InChIInChI=1S/C41H50O10S/c1-26(42)19-35-34(47-23-30-15-9-5-10-16-30)20-36-39(49-35)33(25-52(44,45)32-17-11-6-12-18-32)37(43)40-38(50-36)27(2)28(3)41(51-40)21-31(24-48-41)46-22-29-13-7-4-8-14-29/h4-18,27-28,31,33-40,43H,19-25H2,1-3H3/t27-,28-,31-,33-,34+,35-,36-,37-,38+,39+,40-,41+/m0/s1
InChIKeyWMJFCXCHGAJYFF-BRCXYWMQSA-N
XLogP5.30
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.91
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-9-(benzenesulfonylmethyl)-10-hydroxy-14,15-dimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one with MolForge

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Related Compounds

[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[[(2R,4R,6S)-6-(3-hydroxypropyl)-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 44541262
3-[5-[2-[6-[[(2S,4R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]methyl]-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid
CID 139310216
3-[(2S,5S)-5-[2-[(4R)-6-[[(4R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dibenzoyloxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methyloxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid
CID 155222391
3-[(2S,5S)-5-[2-[(2S,4R)-6-[[(4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dibenzoyloxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanoic acid
CID 169857003
1-[(1R,3S,5R,6S,8R,9S,10S,11S,14S,15S)-9-(benzenesulfonylmethyl)-13-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypropyl]-10,13-dihydroxy-14,15-dimethyl-5-phenylmethoxy-2,7,12-trioxatricyclo[9.4.0.03,8]pentadecan-6-yl]propan-2-one
CID 11170439
(2S,5S,6S)-6-[(2S,3R,4aS,6R,7S,8S,9S,9aR)-9-(benzenesulfonylmethyl)-7,8-dihydroxy-2-(2-oxopropyl)-3-phenylmethoxy-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-phenylmethoxyheptan-4-one
CID 11228300
1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-10-hydroxy-9,14,15-trimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one
CID 11353846
methyl 2-[(2S,4S,5R,6S)-6-[(E)-2-[(1S,2S,3S)-2-[(E,3S)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-1-hydroxy-3-methyl-2-(4-methylphenyl)sulfonylhex-4-enyl]-3-methylcyclopropyl]ethenyl]-4,5-bis(phenylmethoxy)oxan-2-yl]acetate
CID 11814830
1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13S,14S,15S)-10-hydroxy-9,14,15-trimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one
CID 101259744
[(2S,5S,6S)-6-[(2S,3R,4aS,6S,9S,9aR)-9-(benzenesulfonylmethyl)-3-phenylmethoxy-2-prop-2-enyl-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-6-yl]-1-hydroxy-5-methyl-2-phenylmethoxyheptan-4-yl] acetate
CID 101259746
1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13S,14S,15S)-9-(benzenesulfonylmethyl)-10-hydroxy-14,15-dimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one
CID 101259749

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-9-(benzenesulfonylmethyl)-10-hydroxy-14,15-dimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one?
The IUPAC name of 1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-9-(benzenesulfonylmethyl)-10-hydroxy-14,15-dimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one (CID 11227950) is 1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-9-(benzenesulfonylmethyl)-10-hydroxy-14,15-dimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one.
What is the SMILES notation for 1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-9-(benzenesulfonylmethyl)-10-hydroxy-14,15-dimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one?
The canonical SMILES for 1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-9-(benzenesulfonylmethyl)-10-hydroxy-14,15-dimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one is CC(=O)C[C@@H]1O[C@@H]2[C@@H](CS(=O)(=O)c3ccccc3)[C@H](O)[C@@H]3O[C@]4(C[C@H](OCc5ccccc5)CO4)[C@@H](C)[C@H](C)[C@H]3O[C@H]2C[C@H]1OCc1ccccc1.
What is the InChIKey of 1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-9-(benzenesulfonylmethyl)-10-hydroxy-14,15-dimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one?
The InChIKey is WMJFCXCHGAJYFF-BRCXYWMQSA-N. The full InChI is InChI=1S/C41H50O10S/c1-26(42)19-35-34(47-23-30-15-9-5-10-16-30)20-36-39(49-35)33(25-52(44,45)32-17-11-6-12-18-32)37(43)40-38(50-36)27(2)28(3)41(51-40)21-31(24-48-41)46-22-29-13-7-4-8-14-29/h4-18,27-28,31,33-40,43H,19-25H2,1-3H3/t27-,28-,31-,33-,34+,35-,36-,37-,38+,39+,40-,41+/m0/s1.
What are the key properties of 1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-9-(benzenesulfonylmethyl)-10-hydroxy-14,15-dimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one?
1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-9-(benzenesulfonylmethyl)-10-hydroxy-14,15-dimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one has a molecular weight of 734.91 g/mol, XLogP of 5.30, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-9-(benzenesulfonylmethyl)-10-hydroxy-14,15-dimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one is sourced from PubChem (CID 11227950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).