(2R,7S,10S,12S,13S,14S,16S,19S,20S)-13-cyclohexyl-19-(furan-3-yl)-12-hydroxy-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

C31H38O9 — CID 163018190

IUPAC(2R,7S,10S,12S,13S,14S,16S,19S,20S)-13-cyclohexyl-19-(furan-3-yl)-12-hydroxy-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@]23C2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]54[C@]2(C2CCCCC2)[C@H](O)C(=O)[C@H]13
InChIInChI=1S/C31H38O9/c1-27(2)22-21(33)23(34)30(17-7-5-4-6-8-17)18(29(22)15-37-20(32)13-19(29)39-27)9-11-28(3)24(16-10-12-36-14-16)38-26(35)25-31(28,30)40-25/h10,12,14,17-19,22-25,34H,4-9,11,13,15H2,1-3H3/t18?,19-,22+,23+,24-,25+,28-,29-,30-,31-/m0/s1
InChIKeyVHGSGIIFKIIHOQ-VKQNYVQUSA-N
MW554.64 g/mol
LogP3.67
Rot. Bonds2

About (2R,7S,10S,12S,13S,14S,16S,19S,20S)-13-cyclohexyl-19-(furan-3-yl)-12-hydroxy-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

(2R,7S,10S,12S,13S,14S,16S,19S,20S)-13-cyclohexyl-19-(furan-3-yl)-12-hydroxy-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 163018190) has the molecular formula C31H38O9 and a molecular weight of 554.64 g/mol. Its IUPAC name is (2R,7S,10S,12S,13S,14S,16S,19S,20S)-13-cyclohexyl-19-(furan-3-yl)-12-hydroxy-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(2R,7S,10S,12S,13S,14S,16S,19S,20S)-13-cyclohexyl-19-(furan-3-yl)-12-hydroxy-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 CID163018190
Molecular FormulaC31H38O9
Molecular Weight554.64 g/mol
Exact Mass554.25
IUPAC Name(2R,7S,10S,12S,13S,14S,16S,19S,20S)-13-cyclohexyl-19-(furan-3-yl)-12-hydroxy-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@]23C2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]54[C@]2(C2CCCCC2)[C@H](O)C(=O)[C@H]13
InChIInChI=1S/C31H38O9/c1-27(2)22-21(33)23(34)30(17-7-5-4-6-8-17)18(29(22)15-37-20(32)13-19(29)39-27)9-11-28(3)24(16-10-12-36-14-16)38-26(35)25-31(28,30)40-25/h10,12,14,17-19,22-25,34H,4-9,11,13,15H2,1-3H3/t18?,19-,22+,23+,24-,25+,28-,29-,30-,31-/m0/s1
InChIKeyVHGSGIIFKIIHOQ-VKQNYVQUSA-N
XLogP3.67
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,7S,10S,12S,13S,14S,16S,19S,20S)-13-cyclohexyl-19-(furan-3-yl)-12-hydroxy-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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Related Compounds

(2S,7R,12R,13S,14R,16S,19S,20S)-19-(furan-3-yl)-12-hydroxy-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 162926277
13-cyclohexyl-12-hydroxy-9,9,20-trimethyl-19-(2-pentylfuran-3-yl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
CID 162841194
(2R,7S,10S,12S,13S,14S,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-(8-hydroxyoctyl)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 162992991
[(1R,2R,7R,10R,12R,13S,14S,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate
CID 162905459
(2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-13-[(3S)-3-benzylcyclohexyl]-19-(furan-3-yl)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
CID 162856781
(1R,2R,7S,9S,10S,12S,13S,14R,16S,19S,20S)-9-[(3R)-3-cyclohexylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
CID 162832376
(1R,2R,7S,10S,12S,13S,14R,16S,19R,20S)-13-cyclohexyl-12-hydroxy-19-[2-[[(1S,3S,4R,5R,8S,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]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 163096436
(1R,2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-9-[(3S)-3-cyclopentylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
CID 163094771
(1S,2R,10R,13R,14S,16S,19S,20S)-19-(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-5,12,17-trione
CID 162918700
(1S,2R,10R,13S,14R,16R,19R,20S)-19-(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-5,12,17-trione
CID 162918691
(2R,13R,14R,16S,19S,20S)-19-(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-5,12,17-trione
CID 10096259
13-(3-benzylcyclohexyl)-19-(furan-3-yl)-12-hydroxy-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 162867288

Frequently Asked Questions

What is the IUPAC name of (2R,7S,10S,12S,13S,14S,16S,19S,20S)-13-cyclohexyl-19-(furan-3-yl)-12-hydroxy-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 (2R,7S,10S,12S,13S,14S,16S,19S,20S)-13-cyclohexyl-19-(furan-3-yl)-12-hydroxy-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 163018190) is (2R,7S,10S,12S,13S,14S,16S,19S,20S)-13-cyclohexyl-19-(furan-3-yl)-12-hydroxy-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 (2R,7S,10S,12S,13S,14S,16S,19S,20S)-13-cyclohexyl-19-(furan-3-yl)-12-hydroxy-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 (2R,7S,10S,12S,13S,14S,16S,19S,20S)-13-cyclohexyl-19-(furan-3-yl)-12-hydroxy-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@]23C2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]54[C@]2(C2CCCCC2)[C@H](O)C(=O)[C@H]13.
What is the InChIKey of (2R,7S,10S,12S,13S,14S,16S,19S,20S)-13-cyclohexyl-19-(furan-3-yl)-12-hydroxy-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 VHGSGIIFKIIHOQ-VKQNYVQUSA-N. The full InChI is InChI=1S/C31H38O9/c1-27(2)22-21(33)23(34)30(17-7-5-4-6-8-17)18(29(22)15-37-20(32)13-19(29)39-27)9-11-28(3)24(16-10-12-36-14-16)38-26(35)25-31(28,30)40-25/h10,12,14,17-19,22-25,34H,4-9,11,13,15H2,1-3H3/t18?,19-,22+,23+,24-,25+,28-,29-,30-,31-/m0/s1.
What are the key properties of (2R,7S,10S,12S,13S,14S,16S,19S,20S)-13-cyclohexyl-19-(furan-3-yl)-12-hydroxy-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?
(2R,7S,10S,12S,13S,14S,16S,19S,20S)-13-cyclohexyl-19-(furan-3-yl)-12-hydroxy-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 554.64 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S,10S,12S,13S,14S,16S,19S,20S)-13-cyclohexyl-19-(furan-3-yl)-12-hydroxy-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 163018190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).