(4R,6S,7R,11R,15S)-15-[(S)-hydroxy(phenyl)methyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one

C33H36O6S2 — CID 10579352

IUPAC(4R,6S,7R,11R,15S)-15-[(S)-hydroxy(phenyl)methyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
SMILESO=C1O[C@]2(CCC[C@H](CSc3ccccc3)O2)[C@@]2(CCC[C@H](CSc3ccccc3)O2)O[C@H]1[C@@H](O)c1ccccc1
InChIInChI=1S/C33H36O6S2/c34-29(24-12-4-1-5-13-24)30-31(35)39-33(21-11-15-26(37-33)23-41-28-18-8-3-9-19-28)32(38-30)20-10-14-25(36-32)22-40-27-16-6-2-7-17-27/h1-9,12-13,16-19,25-26,29-30,34H,10-11,14-15,20-23H2/t25-,26-,29+,30+,32-,33-/m1/s1
InChIKeyHEBRHIQLGBOBGI-GYQNTWPVSA-N
MW592.78 g/mol
LogP6.78
Rot. Bonds8

About (4R,6S,7R,11R,15S)-15-[(S)-hydroxy(phenyl)methyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one

(4R,6S,7R,11R,15S)-15-[(S)-hydroxy(phenyl)methyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one (PubChem CID 10579352) has the molecular formula C33H36O6S2 and a molecular weight of 592.78 g/mol. Its IUPAC name is (4R,6S,7R,11R,15S)-15-[(S)-hydroxy(phenyl)methyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one.

Molecular Properties

Compound Name(4R,6S,7R,11R,15S)-15-[(S)-hydroxy(phenyl)methyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
PubChem CID10579352
Molecular FormulaC33H36O6S2
Molecular Weight592.78 g/mol
Exact Mass592.20
IUPAC Name(4R,6S,7R,11R,15S)-15-[(S)-hydroxy(phenyl)methyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
SMILESO=C1O[C@]2(CCC[C@H](CSc3ccccc3)O2)[C@@]2(CCC[C@H](CSc3ccccc3)O2)O[C@H]1[C@@H](O)c1ccccc1
InChIInChI=1S/C33H36O6S2/c34-29(24-12-4-1-5-13-24)30-31(35)39-33(21-11-15-26(37-33)23-41-28-18-8-3-9-19-28)32(38-30)20-10-14-25(36-32)22-40-27-16-6-2-7-17-27/h1-9,12-13,16-19,25-26,29-30,34H,10-11,14-15,20-23H2/t25-,26-,29+,30+,32-,33-/m1/s1
InChIKeyHEBRHIQLGBOBGI-GYQNTWPVSA-N
XLogP6.78
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R,6S,7R,11R,15S)-15-[(S)-hydroxy(phenyl)methyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one with MolForge

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Related Compounds

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methyl (3R,4S,6S)-3-hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylate
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CID 91513562
[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol;methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
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benzyl (2S)-2-[[(4aS,6S,8aS)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-cyclohexylpropanoate
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benzyl (2S)-2-[[(4aS,6S)-6-ethylsulfanyl-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-cyclohexylpropanoate
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methyl 3-[(2S,6S)-3-acetyloxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-ethylsulfanyl-4-hydroxy-5-phenylmethoxyoxane-2-carboxylate
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(4R,6S,7R,11R,15R)-15-[(R)-hydroxy(phenyl)methyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10579353
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CID 10674058
(4S,6R,7S,11S,15R)-15-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10698333
(4R,6S,7R,11R,15S)-15-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10699951
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CID 10816321

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7R,11R,15S)-15-[(S)-hydroxy(phenyl)methyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
The IUPAC name of (4R,6S,7R,11R,15S)-15-[(S)-hydroxy(phenyl)methyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one (CID 10579352) is (4R,6S,7R,11R,15S)-15-[(S)-hydroxy(phenyl)methyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one.
What is the SMILES notation for (4R,6S,7R,11R,15S)-15-[(S)-hydroxy(phenyl)methyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
The canonical SMILES for (4R,6S,7R,11R,15S)-15-[(S)-hydroxy(phenyl)methyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one is O=C1O[C@]2(CCC[C@H](CSc3ccccc3)O2)[C@@]2(CCC[C@H](CSc3ccccc3)O2)O[C@H]1[C@@H](O)c1ccccc1.
What is the InChIKey of (4R,6S,7R,11R,15S)-15-[(S)-hydroxy(phenyl)methyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
The InChIKey is HEBRHIQLGBOBGI-GYQNTWPVSA-N. The full InChI is InChI=1S/C33H36O6S2/c34-29(24-12-4-1-5-13-24)30-31(35)39-33(21-11-15-26(37-33)23-41-28-18-8-3-9-19-28)32(38-30)20-10-14-25(36-32)22-40-27-16-6-2-7-17-27/h1-9,12-13,16-19,25-26,29-30,34H,10-11,14-15,20-23H2/t25-,26-,29+,30+,32-,33-/m1/s1.
What are the key properties of (4R,6S,7R,11R,15S)-15-[(S)-hydroxy(phenyl)methyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
(4R,6S,7R,11R,15S)-15-[(S)-hydroxy(phenyl)methyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one has a molecular weight of 592.78 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7R,11R,15S)-15-[(S)-hydroxy(phenyl)methyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one is sourced from PubChem (CID 10579352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).