(1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

C36H50N2O10 — CID 162833541

IUPAC(1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
SMILESCC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3C[C@H](CO)CCCC[C@@H]3CNCN3)OC(=O)[C@H]3O[C@@]312
InChIInChI=1S/C36H50N2O10/c1-32(2)27-26(41)28(42)34(4)23(35(27)17-45-25(40)14-24(35)47-32)9-11-33(3)29(46-31(43)30-36(33,34)48-30)21-10-12-44-22(21)13-19(16-39)7-5-6-8-20-15-37-18-38-20/h10,12,19-20,23-24,27-30,37-39,42H,5-9,11,13-18H2,1-4H3/t19-,20-,23+,24+,27-,28-,29+,30-,33+,34+,35+,36-/m1/s1
InChIKeyPGXQGMMYQIIDBT-BJUFEJIWSA-N
MW670.80 g/mol
LogP2.34
Rot. Bonds9

About (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

(1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (PubChem CID 162833541) has the molecular formula C36H50N2O10 and a molecular weight of 670.80 g/mol. Its IUPAC name is (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.

Molecular Properties

Compound Name(1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
PubChem CID162833541
Molecular FormulaC36H50N2O10
Molecular Weight670.80 g/mol
Exact Mass670.35
IUPAC Name(1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
SMILESCC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3C[C@H](CO)CCCC[C@@H]3CNCN3)OC(=O)[C@H]3O[C@@]312
InChIInChI=1S/C36H50N2O10/c1-32(2)27-26(41)28(42)34(4)23(35(27)17-45-25(40)14-24(35)47-32)9-11-33(3)29(46-31(43)30-36(33,34)48-30)21-10-12-44-22(21)13-19(16-39)7-5-6-8-20-15-37-18-38-20/h10,12,19-20,23-24,27-30,37-39,42H,5-9,11,13-18H2,1-4H3/t19-,20-,23+,24+,27-,28-,29+,30-,33+,34+,35+,36-/m1/s1
InChIKeyPGXQGMMYQIIDBT-BJUFEJIWSA-N
XLogP2.34
TPSA169.09 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.80
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
The IUPAC name of (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (CID 162833541) is (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.
What is the SMILES notation for (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
The canonical SMILES for (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3C[C@H](CO)CCCC[C@@H]3CNCN3)OC(=O)[C@H]3O[C@@]312.
What is the InChIKey of (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
The InChIKey is PGXQGMMYQIIDBT-BJUFEJIWSA-N. The full InChI is InChI=1S/C36H50N2O10/c1-32(2)27-26(41)28(42)34(4)23(35(27)17-45-25(40)14-24(35)47-32)9-11-33(3)29(46-31(43)30-36(33,34)48-30)21-10-12-44-22(21)13-19(16-39)7-5-6-8-20-15-37-18-38-20/h10,12,19-20,23-24,27-30,37-39,42H,5-9,11,13-18H2,1-4H3/t19-,20-,23+,24+,27-,28-,29+,30-,33+,34+,35+,36-/m1/s1.
What are the key properties of (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
(1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione has a molecular weight of 670.80 g/mol, XLogP of 2.34, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-12-hydroxy-19-[2-[(2R)-2-(hydroxymethyl)-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is sourced from PubChem (CID 162833541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).