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

C54H74N2O11 — CID 162897665

IUPAC(1R,2R,7S,9R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-9-cyclohexyl-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
SMILESC[C@@]12CC[C@@H]3[C@@]45COC(=O)C[C@@H]4O[C@](C)(C4CCCCC4)[C@H]5C(=O)[C@@H](O)[C@@]3([C@H]3CCC[C@H](Cc4ccccc4)C3)[C@]13O[C@@H]3C(=O)O[C@H]2c1ccoc1C[C@H](CCCC[C@@H]1CNCN1)[C@H](O)CO
InChIInChI=1S/C54H74N2O11/c1-50-22-20-41-52-30-64-43(59)27-42(52)66-51(2,35-16-7-4-8-17-35)45(52)44(60)46(61)53(41,36-18-11-14-33(25-36)24-32-12-5-3-6-13-32)54(50)48(67-54)49(62)65-47(50)38-21-23-63-40(38)26-34(39(58)29-57)15-9-10-19-37-28-55-31-56-37/h3,5-6,12-13,21,23,33-37,39,41-42,45-48,55-58,61H,4,7-11,14-20,22,24-31H2,1-2H3/t33-,34+,36+,37-,39-,41-,42+,45-,46-,47+,48-,50+,51-,52+,53+,54-/m1/s1
InChIKeyZTTCCWMUJXQYFB-NEADPKOQSA-N
MW927.19 g/mol
LogP6.29
Rot. Bonds14

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

(1R,2R,7S,9R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-9-cyclohexyl-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (PubChem CID 162897665) has the molecular formula C54H74N2O11 and a molecular weight of 927.19 g/mol. Its IUPAC name is (1R,2R,7S,9R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-9-cyclohexyl-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,20-dimethyl-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,9R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-9-cyclohexyl-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
PubChem CID162897665
Molecular FormulaC54H74N2O11
Molecular Weight927.19 g/mol
Exact Mass926.53
IUPAC Name(1R,2R,7S,9R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-9-cyclohexyl-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
SMILESC[C@@]12CC[C@@H]3[C@@]45COC(=O)C[C@@H]4O[C@](C)(C4CCCCC4)[C@H]5C(=O)[C@@H](O)[C@@]3([C@H]3CCC[C@H](Cc4ccccc4)C3)[C@]13O[C@@H]3C(=O)O[C@H]2c1ccoc1C[C@H](CCCC[C@@H]1CNCN1)[C@H](O)CO
InChIInChI=1S/C54H74N2O11/c1-50-22-20-41-52-30-64-43(59)27-42(52)66-51(2,35-16-7-4-8-17-35)45(52)44(60)46(61)53(41,36-18-11-14-33(25-36)24-32-12-5-3-6-13-32)54(50)48(67-54)49(62)65-47(50)38-21-23-63-40(38)26-34(39(58)29-57)15-9-10-19-37-28-55-31-56-37/h3,5-6,12-13,21,23,33-37,39,41-42,45-48,55-58,61H,4,7-11,14-20,22,24-31H2,1-2H3/t33-,34+,36+,37-,39-,41-,42+,45-,46-,47+,48-,50+,51-,52+,53+,54-/m1/s1
InChIKeyZTTCCWMUJXQYFB-NEADPKOQSA-N
XLogP6.29
TPSA189.32 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.19
LogP ≤ 56.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,9R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-9-cyclohexyl-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,20-dimethyl-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,9R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-9-cyclohexyl-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (CID 162897665) is (1R,2R,7S,9R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-9-cyclohexyl-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,20-dimethyl-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,9R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-9-cyclohexyl-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,20-dimethyl-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,9R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-9-cyclohexyl-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is C[C@@]12CC[C@@H]3[C@@]45COC(=O)C[C@@H]4O[C@](C)(C4CCCCC4)[C@H]5C(=O)[C@@H](O)[C@@]3([C@H]3CCC[C@H](Cc4ccccc4)C3)[C@]13O[C@@H]3C(=O)O[C@H]2c1ccoc1C[C@H](CCCC[C@@H]1CNCN1)[C@H](O)CO.
What is the InChIKey of (1R,2R,7S,9R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-9-cyclohexyl-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
The InChIKey is ZTTCCWMUJXQYFB-NEADPKOQSA-N. The full InChI is InChI=1S/C54H74N2O11/c1-50-22-20-41-52-30-64-43(59)27-42(52)66-51(2,35-16-7-4-8-17-35)45(52)44(60)46(61)53(41,36-18-11-14-33(25-36)24-32-12-5-3-6-13-32)54(50)48(67-54)49(62)65-47(50)38-21-23-63-40(38)26-34(39(58)29-57)15-9-10-19-37-28-55-31-56-37/h3,5-6,12-13,21,23,33-37,39,41-42,45-48,55-58,61H,4,7-11,14-20,22,24-31H2,1-2H3/t33-,34+,36+,37-,39-,41-,42+,45-,46-,47+,48-,50+,51-,52+,53+,54-/m1/s1.
What are the key properties of (1R,2R,7S,9R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-9-cyclohexyl-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,20-dimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
(1R,2R,7S,9R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-9-cyclohexyl-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,20-dimethyl-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 927.19 g/mol, XLogP of 6.29, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,9R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-9-cyclohexyl-19-[2-[(2S)-2-[(1S)-1,2-dihydroxyethyl]-6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-12-hydroxy-9,20-dimethyl-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 162897665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).