(1R,2S,3R,5R)-3-[4-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]butyl]-5-(hydroxymethyl)cyclopentane-1,2-diol

C33H49NO8 — CID 159503709

IUPAC(1R,2S,3R,5R)-3-[4-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]butyl]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1c(OCCCC[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cccc1-c1cccc(OCCCN[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1C
InChIInChI=1S/C33H49NO8/c1-20-25(9-5-11-28(20)41-14-4-3-8-22-16-23(18-35)31(38)30(22)37)26-10-6-12-29(21(26)2)42-15-7-13-34-27-17-24(19-36)32(39)33(27)40/h5-6,9-12,22-24,27,30-40H,3-4,7-8,13-19H2,1-2H3/t22-,23-,24-,27-,30+,31-,32-,33+/m1/s1
InChIKeyLZSFLQAUFDGEPP-LFWACTKZSA-N
MW587.75 g/mol
LogP2.33
Rot. Bonds15

About (1R,2S,3R,5R)-3-[4-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]butyl]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[4-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]butyl]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 159503709) has the molecular formula C33H49NO8 and a molecular weight of 587.75 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[4-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]butyl]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[4-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]butyl]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID159503709
Molecular FormulaC33H49NO8
Molecular Weight587.75 g/mol
Exact Mass587.35
IUPAC Name(1R,2S,3R,5R)-3-[4-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]butyl]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1c(OCCCC[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cccc1-c1cccc(OCCCN[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1C
InChIInChI=1S/C33H49NO8/c1-20-25(9-5-11-28(20)41-14-4-3-8-22-16-23(18-35)31(38)30(22)37)26-10-6-12-29(21(26)2)42-15-7-13-34-27-17-24(19-36)32(39)33(27)40/h5-6,9-12,22-24,27,30-40H,3-4,7-8,13-19H2,1-2H3/t22-,23-,24-,27-,30+,31-,32-,33+/m1/s1
InChIKeyLZSFLQAUFDGEPP-LFWACTKZSA-N
XLogP2.33
TPSA151.87 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.75
LogP ≤ 52.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,5R)-3-[4-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]butyl]-5-(hydroxymethyl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[4-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]butyl]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[4-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]butyl]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 159503709) is (1R,2S,3R,5R)-3-[4-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]butyl]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[4-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]butyl]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[4-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]butyl]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1c(OCCCC[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cccc1-c1cccc(OCCCN[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1C.
What is the InChIKey of (1R,2S,3R,5R)-3-[4-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]butyl]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is LZSFLQAUFDGEPP-LFWACTKZSA-N. The full InChI is InChI=1S/C33H49NO8/c1-20-25(9-5-11-28(20)41-14-4-3-8-22-16-23(18-35)31(38)30(22)37)26-10-6-12-29(21(26)2)42-15-7-13-34-27-17-24(19-36)32(39)33(27)40/h5-6,9-12,22-24,27,30-40H,3-4,7-8,13-19H2,1-2H3/t22-,23-,24-,27-,30+,31-,32-,33+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[4-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]butyl]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[4-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]butyl]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 587.75 g/mol, XLogP of 2.33, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[4-[3-[3-[3-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]propoxy]-2-methylphenyl]-2-methylphenoxy]butyl]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 159503709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).