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

C40H56N2O9 — CID 162823447

IUPAC(1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-[6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-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(C2CCCCC2)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3CCCCCC[C@H]3CNCN3)OC(=O)[C@H]3O[C@@]312
InChIInChI=1S/C40H56N2O9/c1-36(2)31-30(44)32(45)39(23-11-7-6-8-12-23)27(38(31)21-48-29(43)19-28(38)50-36)15-17-37(3)33(49-35(46)34-40(37,39)51-34)25-16-18-47-26(25)14-10-5-4-9-13-24-20-41-22-42-24/h16,18,23-24,27-28,31-34,41-42,45H,4-15,17,19-22H2,1-3H3/t24-,27+,28-,31+,32+,33-,34+,37-,38-,39-,40+/m0/s1
InChIKeyLHPIIRDZRLBNQO-JBWBWWFGSA-N
MW708.89 g/mol
LogP4.68
Rot. Bonds9

About (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-[6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-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)-13-cyclohexyl-12-hydroxy-19-[2-[6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (PubChem CID 162823447) has the molecular formula C40H56N2O9 and a molecular weight of 708.89 g/mol. Its IUPAC name is (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-[6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-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)-13-cyclohexyl-12-hydroxy-19-[2-[6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
PubChem CID162823447
Molecular FormulaC40H56N2O9
Molecular Weight708.89 g/mol
Exact Mass708.40
IUPAC Name(1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-[6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-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(C2CCCCC2)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3CCCCCC[C@H]3CNCN3)OC(=O)[C@H]3O[C@@]312
InChIInChI=1S/C40H56N2O9/c1-36(2)31-30(44)32(45)39(23-11-7-6-8-12-23)27(38(31)21-48-29(43)19-28(38)50-36)15-17-37(3)33(49-35(46)34-40(37,39)51-34)25-16-18-47-26(25)14-10-5-4-9-13-24-20-41-22-42-24/h16,18,23-24,27-28,31-34,41-42,45H,4-15,17,19-22H2,1-3H3/t24-,27+,28-,31+,32+,33-,34+,37-,38-,39-,40+/m0/s1
InChIKeyLHPIIRDZRLBNQO-JBWBWWFGSA-N
XLogP4.68
TPSA148.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.89
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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)-13-cyclohexyl-12-hydroxy-19-[2-[6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-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,10S,12S,13S,14R,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-[6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-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)-13-cyclohexyl-12-hydroxy-19-[2-[6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (CID 162823447) is (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-[6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-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)-13-cyclohexyl-12-hydroxy-19-[2-[6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-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)-13-cyclohexyl-12-hydroxy-19-[2-[6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-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(C2CCCCC2)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3CCCCCC[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)-13-cyclohexyl-12-hydroxy-19-[2-[6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?
The InChIKey is LHPIIRDZRLBNQO-JBWBWWFGSA-N. The full InChI is InChI=1S/C40H56N2O9/c1-36(2)31-30(44)32(45)39(23-11-7-6-8-12-23)27(38(31)21-48-29(43)19-28(38)50-36)15-17-37(3)33(49-35(46)34-40(37,39)51-34)25-16-18-47-26(25)14-10-5-4-9-13-24-20-41-22-42-24/h16,18,23-24,27-28,31-34,41-42,45H,4-15,17,19-22H2,1-3H3/t24-,27+,28-,31+,32+,33-,34+,37-,38-,39-,40+/m0/s1.
What are the key properties of (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-[6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-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)-13-cyclohexyl-12-hydroxy-19-[2-[6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-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 708.89 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-[6-[(4S)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethyl-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 162823447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).