(2S,3R,4R,5S,6R)-2-[3-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol

C27H39NO6S — CID 74538678

IUPAC(2S,3R,4R,5S,6R)-2-[3-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCNC(C)(C)CO)cc3)c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H39NO6S/c1-17-6-9-19(25-23(31)22(30)24(32)26(34-25)35-4)15-20(17)14-18-7-10-21(11-8-18)33-13-5-12-28-27(2,3)16-29/h6-11,15,22-26,28-32H,5,12-14,16H2,1-4H3/t22-,23?,24+,25+,26-/m1/s1
InChIKeyAPXKNAXMBOAREU-PCBXMHSGSA-N
MW505.68 g/mol
LogP2.56
Rot. Bonds11

About (2S,3R,4R,5S,6R)-2-[3-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol (PubChem CID 74538678) has the molecular formula C27H39NO6S and a molecular weight of 505.68 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
PubChem CID74538678
Molecular FormulaC27H39NO6S
Molecular Weight505.68 g/mol
Exact Mass505.25
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol
SMILESCS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCNC(C)(C)CO)cc3)c2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H39NO6S/c1-17-6-9-19(25-23(31)22(30)24(32)26(34-25)35-4)15-20(17)14-18-7-10-21(11-8-18)33-13-5-12-28-27(2,3)16-29/h6-11,15,22-26,28-32H,5,12-14,16H2,1-4H3/t22-,23?,24+,25+,26-/m1/s1
InChIKeyAPXKNAXMBOAREU-PCBXMHSGSA-N
XLogP2.56
TPSA111.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.68
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5S,6R)-2-[3-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol (CID 74538678) is (2S,3R,4R,5S,6R)-2-[3-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCNC(C)(C)CO)cc3)c2)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
The InChIKey is APXKNAXMBOAREU-PCBXMHSGSA-N. The full InChI is InChI=1S/C27H39NO6S/c1-17-6-9-19(25-23(31)22(30)24(32)26(34-25)35-4)15-20(17)14-18-7-10-21(11-8-18)33-13-5-12-28-27(2,3)16-29/h6-11,15,22-26,28-32H,5,12-14,16H2,1-4H3/t22-,23?,24+,25+,26-/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol has a molecular weight of 505.68 g/mol, XLogP of 2.56, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-[[4-[3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]phenyl]methyl]-4-methylphenyl]-6-methylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 74538678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).