(2S,3R,4S,5S)-5-[(1S,2R,3S,4S)-6-oxo-4-[(1S,2S,3R,4R)-6-oxo-2,3-bis(phenylmethoxy)-4-phenylsulfanylcyclohexyl]oxy-2,3-bis(phenylmethoxy)cyclohexyl]oxy-2,3,4-tris(phenylmethoxy)cyclohexan-1-one

C73H72O12S — CID 10653882

IUPAC(2S,3R,4S,5S)-5-[(1S,2R,3S,4S)-6-oxo-4-[(1S,2S,3R,4R)-6-oxo-2,3-bis(phenylmethoxy)-4-phenylsulfanylcyclohexyl]oxy-2,3-bis(phenylmethoxy)cyclohexyl]oxy-2,3,4-tris(phenylmethoxy)cyclohexan-1-one
SMILESO=C1C[C@H](O[C@@H]2C(=O)CC(O[C@@H]3C(=O)C[C@@H](Sc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C73H72O12S/c74-59-41-62(68(78-45-52-27-11-2-12-28-52)71(81-48-55-33-17-5-18-34-55)65(59)77-44-51-25-9-1-10-26-51)84-66-60(75)42-63(69(79-46-53-29-13-3-14-30-53)72(66)82-49-56-35-19-6-20-36-56)85-67-61(76)43-64(86-58-39-23-8-24-40-58)70(80-47-54-31-15-4-16-32-54)73(67)83-50-57-37-21-7-22-38-57/h1-40,62-73H,41-50H2/t62-,63?,64+,65+,66+,67+,68-,69-,70-,71-,72-,73-/m0/s1
InChIKeyRQZYQDHFNLKWRP-XOUDEZKCSA-N
MW1173.43 g/mol
LogP12.67
Rot. Bonds27

About (2S,3R,4S,5S)-5-[(1S,2R,3S,4S)-6-oxo-4-[(1S,2S,3R,4R)-6-oxo-2,3-bis(phenylmethoxy)-4-phenylsulfanylcyclohexyl]oxy-2,3-bis(phenylmethoxy)cyclohexyl]oxy-2,3,4-tris(phenylmethoxy)cyclohexan-1-one

(2S,3R,4S,5S)-5-[(1S,2R,3S,4S)-6-oxo-4-[(1S,2S,3R,4R)-6-oxo-2,3-bis(phenylmethoxy)-4-phenylsulfanylcyclohexyl]oxy-2,3-bis(phenylmethoxy)cyclohexyl]oxy-2,3,4-tris(phenylmethoxy)cyclohexan-1-one (PubChem CID 10653882) has the molecular formula C73H72O12S and a molecular weight of 1173.43 g/mol. Its IUPAC name is (2S,3R,4S,5S)-5-[(1S,2R,3S,4S)-6-oxo-4-[(1S,2S,3R,4R)-6-oxo-2,3-bis(phenylmethoxy)-4-phenylsulfanylcyclohexyl]oxy-2,3-bis(phenylmethoxy)cyclohexyl]oxy-2,3,4-tris(phenylmethoxy)cyclohexan-1-one.

Molecular Properties

Compound Name(2S,3R,4S,5S)-5-[(1S,2R,3S,4S)-6-oxo-4-[(1S,2S,3R,4R)-6-oxo-2,3-bis(phenylmethoxy)-4-phenylsulfanylcyclohexyl]oxy-2,3-bis(phenylmethoxy)cyclohexyl]oxy-2,3,4-tris(phenylmethoxy)cyclohexan-1-one
PubChem CID10653882
Molecular FormulaC73H72O12S
Molecular Weight1173.43 g/mol
Exact Mass1172.47
IUPAC Name(2S,3R,4S,5S)-5-[(1S,2R,3S,4S)-6-oxo-4-[(1S,2S,3R,4R)-6-oxo-2,3-bis(phenylmethoxy)-4-phenylsulfanylcyclohexyl]oxy-2,3-bis(phenylmethoxy)cyclohexyl]oxy-2,3,4-tris(phenylmethoxy)cyclohexan-1-one
SMILESO=C1C[C@H](O[C@@H]2C(=O)CC(O[C@@H]3C(=O)C[C@@H](Sc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C73H72O12S/c74-59-41-62(68(78-45-52-27-11-2-12-28-52)71(81-48-55-33-17-5-18-34-55)65(59)77-44-51-25-9-1-10-26-51)84-66-60(75)42-63(69(79-46-53-29-13-3-14-30-53)72(66)82-49-56-35-19-6-20-36-56)85-67-61(76)43-64(86-58-39-23-8-24-40-58)70(80-47-54-31-15-4-16-32-54)73(67)83-50-57-37-21-7-22-38-57/h1-40,62-73H,41-50H2/t62-,63?,64+,65+,66+,67+,68-,69-,70-,71-,72-,73-/m0/s1
InChIKeyRQZYQDHFNLKWRP-XOUDEZKCSA-N
XLogP12.67
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.43
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze (2S,3R,4S,5S)-5-[(1S,2R,3S,4S)-6-oxo-4-[(1S,2S,3R,4R)-6-oxo-2,3-bis(phenylmethoxy)-4-phenylsulfanylcyclohexyl]oxy-2,3-bis(phenylmethoxy)cyclohexyl]oxy-2,3,4-tris(phenylmethoxy)cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-((benzyloxy)methyl)tetrahydro-2H-thiopyran-2-one
CID 14803020
[(5S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] methanesulfonate
CID 135042603
3,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)tetrahydro-2H-thiopyran-2-one
CID 14803019
2,3,4,5,6-Pentakis(phenylmethoxy)cyclohexan-1-one
CID 4031110
(3S,4S,5R)-6,6-bis(ethylsulfanyl)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one
CID 10746758
(2R,3S,5R,6S)-2,3,4,5,6 pentakis(benzyloxy)cyclohexanone
CID 45157418
(2R,4R,5R)-2,4,5-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one
CID 67460419
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-one
CID 68588911
2,4,5-Tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-one
CID 77295875
[(2R,3S,4R,5R)-5-hydroxy-1-oxo-3,4,6-tris(phenylmethoxy)hexan-2-yl] 2,2-dimethyl-3-oxobutanoate;phenylsulfanylbenzene
CID 87663590
3,4,6-tri-O-benzyl-D-glucose phenyl sulfide
CID 87663962
S-phenyl (2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanethioate
CID 87663965

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-5-[(1S,2R,3S,4S)-6-oxo-4-[(1S,2S,3R,4R)-6-oxo-2,3-bis(phenylmethoxy)-4-phenylsulfanylcyclohexyl]oxy-2,3-bis(phenylmethoxy)cyclohexyl]oxy-2,3,4-tris(phenylmethoxy)cyclohexan-1-one?
The IUPAC name of (2S,3R,4S,5S)-5-[(1S,2R,3S,4S)-6-oxo-4-[(1S,2S,3R,4R)-6-oxo-2,3-bis(phenylmethoxy)-4-phenylsulfanylcyclohexyl]oxy-2,3-bis(phenylmethoxy)cyclohexyl]oxy-2,3,4-tris(phenylmethoxy)cyclohexan-1-one (CID 10653882) is (2S,3R,4S,5S)-5-[(1S,2R,3S,4S)-6-oxo-4-[(1S,2S,3R,4R)-6-oxo-2,3-bis(phenylmethoxy)-4-phenylsulfanylcyclohexyl]oxy-2,3-bis(phenylmethoxy)cyclohexyl]oxy-2,3,4-tris(phenylmethoxy)cyclohexan-1-one.
What is the SMILES notation for (2S,3R,4S,5S)-5-[(1S,2R,3S,4S)-6-oxo-4-[(1S,2S,3R,4R)-6-oxo-2,3-bis(phenylmethoxy)-4-phenylsulfanylcyclohexyl]oxy-2,3-bis(phenylmethoxy)cyclohexyl]oxy-2,3,4-tris(phenylmethoxy)cyclohexan-1-one?
The canonical SMILES for (2S,3R,4S,5S)-5-[(1S,2R,3S,4S)-6-oxo-4-[(1S,2S,3R,4R)-6-oxo-2,3-bis(phenylmethoxy)-4-phenylsulfanylcyclohexyl]oxy-2,3-bis(phenylmethoxy)cyclohexyl]oxy-2,3,4-tris(phenylmethoxy)cyclohexan-1-one is O=C1C[C@H](O[C@@H]2C(=O)CC(O[C@@H]3C(=O)C[C@@H](Sc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4S,5S)-5-[(1S,2R,3S,4S)-6-oxo-4-[(1S,2S,3R,4R)-6-oxo-2,3-bis(phenylmethoxy)-4-phenylsulfanylcyclohexyl]oxy-2,3-bis(phenylmethoxy)cyclohexyl]oxy-2,3,4-tris(phenylmethoxy)cyclohexan-1-one?
The InChIKey is RQZYQDHFNLKWRP-XOUDEZKCSA-N. The full InChI is InChI=1S/C73H72O12S/c74-59-41-62(68(78-45-52-27-11-2-12-28-52)71(81-48-55-33-17-5-18-34-55)65(59)77-44-51-25-9-1-10-26-51)84-66-60(75)42-63(69(79-46-53-29-13-3-14-30-53)72(66)82-49-56-35-19-6-20-36-56)85-67-61(76)43-64(86-58-39-23-8-24-40-58)70(80-47-54-31-15-4-16-32-54)73(67)83-50-57-37-21-7-22-38-57/h1-40,62-73H,41-50H2/t62-,63?,64+,65+,66+,67+,68-,69-,70-,71-,72-,73-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-5-[(1S,2R,3S,4S)-6-oxo-4-[(1S,2S,3R,4R)-6-oxo-2,3-bis(phenylmethoxy)-4-phenylsulfanylcyclohexyl]oxy-2,3-bis(phenylmethoxy)cyclohexyl]oxy-2,3,4-tris(phenylmethoxy)cyclohexan-1-one?
(2S,3R,4S,5S)-5-[(1S,2R,3S,4S)-6-oxo-4-[(1S,2S,3R,4R)-6-oxo-2,3-bis(phenylmethoxy)-4-phenylsulfanylcyclohexyl]oxy-2,3-bis(phenylmethoxy)cyclohexyl]oxy-2,3,4-tris(phenylmethoxy)cyclohexan-1-one has a molecular weight of 1173.43 g/mol, XLogP of 12.67, 27 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-5-[(1S,2R,3S,4S)-6-oxo-4-[(1S,2S,3R,4R)-6-oxo-2,3-bis(phenylmethoxy)-4-phenylsulfanylcyclohexyl]oxy-2,3-bis(phenylmethoxy)cyclohexyl]oxy-2,3,4-tris(phenylmethoxy)cyclohexan-1-one is sourced from PubChem (CID 10653882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).