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

C51H68N2O9 — CID 162837512

IUPAC(1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
SMILESCC1(C)O[C@H]2C3(CCCC3)C(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1([C@H]2CCC[C@H](Cc4ccccc4)C2)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3CCCCCC[C@@H]3CNCN3)OC(=O)[C@H]3O[C@@]312
InChIInChI=1S/C51H68N2O9/c1-46(2)39-38(54)40(55)50(33-17-13-16-32(27-33)26-31-14-7-6-8-15-31)37(49(39)29-59-45(57)48(44(49)62-46)22-11-12-23-48)20-24-47(3)41(60-43(56)42-51(47,50)61-42)35-21-25-58-36(35)19-10-5-4-9-18-34-28-52-30-53-34/h6-8,14-15,21,25,32-34,37,39-42,44,52-53,55H,4-5,9-13,16-20,22-24,26-30H2,1-3H3/t32-,33+,34-,37-,39-,40-,41+,42-,44+,47+,49-,50+,51-/m1/s1
InChIKeyGXAIMAIVJYLUBH-QVCZLMHISA-N
MW853.11 g/mol
LogP7.32
Rot. Bonds11

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

(1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (PubChem CID 162837512) has the molecular formula C51H68N2O9 and a molecular weight of 853.11 g/mol. Its IUPAC name is (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.

Molecular Properties

Compound Name(1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
PubChem CID162837512
Molecular FormulaC51H68N2O9
Molecular Weight853.11 g/mol
Exact Mass852.49
IUPAC Name(1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
SMILESCC1(C)O[C@H]2C3(CCCC3)C(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1([C@H]2CCC[C@H](Cc4ccccc4)C2)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3CCCCCC[C@@H]3CNCN3)OC(=O)[C@H]3O[C@@]312
InChIInChI=1S/C51H68N2O9/c1-46(2)39-38(54)40(55)50(33-17-13-16-32(27-33)26-31-14-7-6-8-15-31)37(49(39)29-59-45(57)48(44(49)62-46)22-11-12-23-48)20-24-47(3)41(60-43(56)42-51(47,50)61-42)35-21-25-58-36(35)19-10-5-4-9-18-34-28-52-30-53-34/h6-8,14-15,21,25,32-34,37,39-42,44,52-53,55H,4-5,9-13,16-20,22-24,26-30H2,1-3H3/t32-,33+,34-,37-,39-,40-,41+,42-,44+,47+,49-,50+,51-/m1/s1
InChIKeyGXAIMAIVJYLUBH-QVCZLMHISA-N
XLogP7.32
TPSA148.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.11
LogP ≤ 57.32
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,7R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?
The IUPAC name of (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (CID 162837512) is (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.
What is the SMILES notation for (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?
The canonical SMILES for (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is CC1(C)O[C@H]2C3(CCCC3)C(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1([C@H]2CCC[C@H](Cc4ccccc4)C2)[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,7R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?
The InChIKey is GXAIMAIVJYLUBH-QVCZLMHISA-N. The full InChI is InChI=1S/C51H68N2O9/c1-46(2)39-38(54)40(55)50(33-17-13-16-32(27-33)26-31-14-7-6-8-15-31)37(49(39)29-59-45(57)48(44(49)62-46)22-11-12-23-48)20-24-47(3)41(60-43(56)42-51(47,50)61-42)35-21-25-58-36(35)19-10-5-4-9-18-34-28-52-30-53-34/h6-8,14-15,21,25,32-34,37,39-42,44,52-53,55H,4-5,9-13,16-20,22-24,26-30H2,1-3H3/t32-,33+,34-,37-,39-,40-,41+,42-,44+,47+,49-,50+,51-/m1/s1.
What are the key properties of (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?
(1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione has a molecular weight of 853.11 g/mol, XLogP of 7.32, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7R,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[6-[(4R)-imidazolidin-4-yl]hexyl]furan-3-yl]-9,9,20-trimethylspiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is sourced from PubChem (CID 162837512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).