[(1S,2R,4S,7S,8S,10S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate

C30H38O11 — CID 101366554

IUPAC[(1S,2R,4S,7S,8S,10S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@]3(C)[C@H]([C@@H](O)C[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@@]12C
InChIInChI=1S/C30H38O11/c1-14(31)37-19-11-21(34)40-26(3,4)18-10-20(38-15(2)32)29(7)22(28(18,19)6)17(33)12-27(5)23(16-8-9-36-13-16)39-25(35)24-30(27,29)41-24/h8-9,13,17-20,22-24,33H,10-12H2,1-7H3/t17-,18-,19-,20+,22+,23-,24+,27-,28+,29+,30+/m0/s1
InChIKeyIUHWQUMKWODMSL-JBDZAPBUSA-N
MW574.62 g/mol
LogP3.02
Rot. Bonds3

About [(1S,2R,4S,7S,8S,10S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate

[(1S,2R,4S,7S,8S,10S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate (PubChem CID 101366554) has the molecular formula C30H38O11 and a molecular weight of 574.62 g/mol. Its IUPAC name is [(1S,2R,4S,7S,8S,10S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,4S,7S,8S,10S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate
PubChem CID101366554
Molecular FormulaC30H38O11
Molecular Weight574.62 g/mol
Exact Mass574.24
IUPAC Name[(1S,2R,4S,7S,8S,10S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@]3(C)[C@H]([C@@H](O)C[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@@]12C
InChIInChI=1S/C30H38O11/c1-14(31)37-19-11-21(34)40-26(3,4)18-10-20(38-15(2)32)29(7)22(28(18,19)6)17(33)12-27(5)23(16-8-9-36-13-16)39-25(35)24-30(27,29)41-24/h8-9,13,17-20,22-24,33H,10-12H2,1-7H3/t17-,18-,19-,20+,22+,23-,24+,27-,28+,29+,30+/m0/s1
InChIKeyIUHWQUMKWODMSL-JBDZAPBUSA-N
XLogP3.02
TPSA151.10 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.62
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,4S,7S,8S,10S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate with MolForge

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Related Compounds

[(1S,2R,4S,7S,8S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate
CID 101362570
[(1S,2R,4S,7S,8S,11R,12S,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,10,15-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate
CID 101366555
[(1S,2R,4S,7S,8S,10S,12R,18R,20R)-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate
CID 162880216
[(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
[(1S,7S,8S,12S,13S,15R,19R)-13-acetyloxy-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
CID 6708634
(1R,2S,4R,7S,8R,10R,11R,12S,13S,18S)-7-(furan-3-yl)-10,13-dihydroxy-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 124870856
[(1R,2R,7S,10R,12S,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate
CID 101211609
[(1S,2S,4R,7S,8S,11R,12S,15R,17S,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
CID 163051497
[(1S,2S,8S,12R)-13-acetyloxy-7-(furan-3-yl)-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-15-yl] acetate
CID 16757925
[(1S,2R,4S,12S,15R,19R)-7-(furan-3-yl)-1,8,12,13,15,16,16-heptamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
CID 58100828
[(1S,2S,4R,7S,8S,11S,12S,15R,17R,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 163035994
[(1S,2R,4S,7S,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 12004512

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,7S,8S,10S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate?
The IUPAC name of [(1S,2R,4S,7S,8S,10S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate (CID 101366554) is [(1S,2R,4S,7S,8S,10S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate.
What is the SMILES notation for [(1S,2R,4S,7S,8S,10S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate?
The canonical SMILES for [(1S,2R,4S,7S,8S,10S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate is CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@]3(C)[C@H]([C@@H](O)C[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@@]12C.
What is the InChIKey of [(1S,2R,4S,7S,8S,10S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate?
The InChIKey is IUHWQUMKWODMSL-JBDZAPBUSA-N. The full InChI is InChI=1S/C30H38O11/c1-14(31)37-19-11-21(34)40-26(3,4)18-10-20(38-15(2)32)29(7)22(28(18,19)6)17(33)12-27(5)23(16-8-9-36-13-16)39-25(35)24-30(27,29)41-24/h8-9,13,17-20,22-24,33H,10-12H2,1-7H3/t17-,18-,19-,20+,22+,23-,24+,27-,28+,29+,30+/m0/s1.
What are the key properties of [(1S,2R,4S,7S,8S,10S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate?
[(1S,2R,4S,7S,8S,10S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate has a molecular weight of 574.62 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,7S,8S,10S,11R,12R,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate is sourced from PubChem (CID 101366554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).