(3S)-3-[(1R,2S,4R,7S,8R,11S,12R,16S)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid

C26H32O9 — CID 162846961

IUPAC(3S)-3-[(1R,2S,4R,7S,8R,11S,12R,16S)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid
SMILESCC1(C)OC[C@]2([C@@H](O)CC(=O)O)[C@@H]1CC(=O)[C@]1(C)[C@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321
InChIInChI=1S/C26H32O9/c1-22(2)15-9-16(27)24(4)14(25(15,12-33-22)17(28)10-18(29)30)5-7-23(3)19(13-6-8-32-11-13)34-21(31)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28H,5,7,9-10,12H2,1-4H3,(H,29,30)/t14-,15-,17+,19+,20+,23-,24+,25-,26+/m1/s1
InChIKeySZSLZBYOLTYIOE-QTVIWVOHSA-N
MW488.53 g/mol
LogP2.66
Rot. Bonds4

About (3S)-3-[(1R,2S,4R,7S,8R,11S,12R,16S)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid

(3S)-3-[(1R,2S,4R,7S,8R,11S,12R,16S)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid (PubChem CID 162846961) has the molecular formula C26H32O9 and a molecular weight of 488.53 g/mol. Its IUPAC name is (3S)-3-[(1R,2S,4R,7S,8R,11S,12R,16S)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(3S)-3-[(1R,2S,4R,7S,8R,11S,12R,16S)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid
PubChem CID162846961
Molecular FormulaC26H32O9
Molecular Weight488.53 g/mol
Exact Mass488.20
IUPAC Name(3S)-3-[(1R,2S,4R,7S,8R,11S,12R,16S)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid
SMILESCC1(C)OC[C@]2([C@@H](O)CC(=O)O)[C@@H]1CC(=O)[C@]1(C)[C@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321
InChIInChI=1S/C26H32O9/c1-22(2)15-9-16(27)24(4)14(25(15,12-33-22)17(28)10-18(29)30)5-7-23(3)19(13-6-8-32-11-13)34-21(31)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28H,5,7,9-10,12H2,1-4H3,(H,29,30)/t14-,15-,17+,19+,20+,23-,24+,25-,26+/m1/s1
InChIKeySZSLZBYOLTYIOE-QTVIWVOHSA-N
XLogP2.66
TPSA135.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-3-[(1R,2S,4R,7S,8R,11S,12R,16S)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid with MolForge

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Related Compounds

3-[7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid
CID 25022666
(3S)-3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid
CID 124708033
(2'S,5aS,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(S)-furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxospiro[1,3a,4,8,9,9a-hexahydrobenzo[e][2]benzofuran-6,3'-oxirane]-2'-carboxylic acid
CID 162818619
(1R,2R,4S,7S,8S,11S,12R,13S,18S)-7-(furan-3-yl)-13-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
CID 162987736
[(1R,2R,4R,7S,8S,11R,12S,13R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
CID 125459989
methyl 2-[(1R,2R,4S,7S,8S,11R,12R,13R)-7-(furan-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate
CID 163069216
(1R,7S,8S,12S,13S,15R)-7-(furan-3-yl)-13,15-dihydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-5,19-dione
CID 6708618
(2S,7R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-6,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-3-ene-5,12,17-trione
CID 162943161
(1R,2R,4S,7S,8S,11S,12R,18S)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
CID 38349717
(1R,2S,4S,7S,8S,11R,12R,18S)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
CID 162962091
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R,2S,4R,7S,8R,11S,12R,16S)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid?
The IUPAC name of (3S)-3-[(1R,2S,4R,7S,8R,11S,12R,16S)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid (CID 162846961) is (3S)-3-[(1R,2S,4R,7S,8R,11S,12R,16S)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid.
What is the SMILES notation for (3S)-3-[(1R,2S,4R,7S,8R,11S,12R,16S)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid?
The canonical SMILES for (3S)-3-[(1R,2S,4R,7S,8R,11S,12R,16S)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid is CC1(C)OC[C@]2([C@@H](O)CC(=O)O)[C@@H]1CC(=O)[C@]1(C)[C@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321.
What is the InChIKey of (3S)-3-[(1R,2S,4R,7S,8R,11S,12R,16S)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid?
The InChIKey is SZSLZBYOLTYIOE-QTVIWVOHSA-N. The full InChI is InChI=1S/C26H32O9/c1-22(2)15-9-16(27)24(4)14(25(15,12-33-22)17(28)10-18(29)30)5-7-23(3)19(13-6-8-32-11-13)34-21(31)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28H,5,7,9-10,12H2,1-4H3,(H,29,30)/t14-,15-,17+,19+,20+,23-,24+,25-,26+/m1/s1.
What are the key properties of (3S)-3-[(1R,2S,4R,7S,8R,11S,12R,16S)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid?
(3S)-3-[(1R,2S,4R,7S,8R,11S,12R,16S)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid has a molecular weight of 488.53 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R,2S,4R,7S,8R,11S,12R,16S)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid is sourced from PubChem (CID 162846961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).