[(1S,2S,4R,6R,7S,10S,11S,12S,14R,16R,18S)-12-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate

C30H40O8 — CID 163060117

IUPAC[(1S,2S,4R,6R,7S,10S,11S,12S,14R,16R,18S)-12-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](O)C(C)(C)[C@H]2C[C@H](OC(C)=O)[C@]3(C)[C@@H](CC[C@@]4(C)[C@@H](c5ccoc5)C(=O)[C@@H]5O[C@]534)[C@@]12C
InChIInChI=1S/C30H40O8/c1-15(31)36-21-13-20(33)26(3,4)19-12-22(37-16(2)32)29(7)18(28(19,21)6)8-10-27(5)23(17-9-11-35-14-17)24(34)25-30(27,29)38-25/h9,11,14,18-23,25,33H,8,10,12-13H2,1-7H3/t18-,19+,20+,21-,22-,23-,25-,27-,28+,29-,30-/m0/s1
InChIKeyLZMUZSFHEIXIJR-ACAWYBHMSA-N
MW528.64 g/mol
LogP4.19
Rot. Bonds3

About [(1S,2S,4R,6R,7S,10S,11S,12S,14R,16R,18S)-12-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate

[(1S,2S,4R,6R,7S,10S,11S,12S,14R,16R,18S)-12-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate (PubChem CID 163060117) has the molecular formula C30H40O8 and a molecular weight of 528.64 g/mol. Its IUPAC name is [(1S,2S,4R,6R,7S,10S,11S,12S,14R,16R,18S)-12-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4R,6R,7S,10S,11S,12S,14R,16R,18S)-12-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate
PubChem CID163060117
Molecular FormulaC30H40O8
Molecular Weight528.64 g/mol
Exact Mass528.27
IUPAC Name[(1S,2S,4R,6R,7S,10S,11S,12S,14R,16R,18S)-12-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](O)C(C)(C)[C@H]2C[C@H](OC(C)=O)[C@]3(C)[C@@H](CC[C@@]4(C)[C@@H](c5ccoc5)C(=O)[C@@H]5O[C@]534)[C@@]12C
InChIInChI=1S/C30H40O8/c1-15(31)36-21-13-20(33)26(3,4)19-12-22(37-16(2)32)29(7)18(28(19,21)6)8-10-27(5)23(17-9-11-35-14-17)24(34)25-30(27,29)38-25/h9,11,14,18-23,25,33H,8,10,12-13H2,1-7H3/t18-,19+,20+,21-,22-,23-,25-,27-,28+,29-,30-/m0/s1
InChIKeyLZMUZSFHEIXIJR-ACAWYBHMSA-N
XLogP4.19
TPSA115.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,6R,7S,10S,11S,12S,14R,16R,18S)-12-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate with MolForge

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Related Compounds

[(1S,2R,4S,6S,7S,10R,11S,12S,14R,16S,18R)-12-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] 2-hydroxy-3-methylbutanoate
CID 101425866
[(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
[(1S,4S,11R,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate
CID 137323257
[(1R,2R,7S,10R,12R,13S,14R,16S,18S,19S)-18-(furan-3-yl)-9,9,13,19-tetramethyl-5,17-dioxo-4,8,15-trioxahexacyclo[11.8.0.02,7.02,10.014,16.014,19]henicosan-12-yl] acetate
CID 71501590
[(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,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,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,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
[18-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-17-yl] acetate
CID 14485930
[(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
[1-acetyloxy-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 14781516
[(1S,2R,4S,7R,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 44593527

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,6R,7S,10S,11S,12S,14R,16R,18S)-12-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate?
The IUPAC name of [(1S,2S,4R,6R,7S,10S,11S,12S,14R,16R,18S)-12-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate (CID 163060117) is [(1S,2S,4R,6R,7S,10S,11S,12S,14R,16R,18S)-12-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate.
What is the SMILES notation for [(1S,2S,4R,6R,7S,10S,11S,12S,14R,16R,18S)-12-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate?
The canonical SMILES for [(1S,2S,4R,6R,7S,10S,11S,12S,14R,16R,18S)-12-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate is CC(=O)O[C@H]1C[C@@H](O)C(C)(C)[C@H]2C[C@H](OC(C)=O)[C@]3(C)[C@@H](CC[C@@]4(C)[C@@H](c5ccoc5)C(=O)[C@@H]5O[C@]534)[C@@]12C.
What is the InChIKey of [(1S,2S,4R,6R,7S,10S,11S,12S,14R,16R,18S)-12-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate?
The InChIKey is LZMUZSFHEIXIJR-ACAWYBHMSA-N. The full InChI is InChI=1S/C30H40O8/c1-15(31)36-21-13-20(33)26(3,4)19-12-22(37-16(2)32)29(7)18(28(19,21)6)8-10-27(5)23(17-9-11-35-14-17)24(34)25-30(27,29)38-25/h9,11,14,18-23,25,33H,8,10,12-13H2,1-7H3/t18-,19+,20+,21-,22-,23-,25-,27-,28+,29-,30-/m0/s1.
What are the key properties of [(1S,2S,4R,6R,7S,10S,11S,12S,14R,16R,18S)-12-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate?
[(1S,2S,4R,6R,7S,10S,11S,12S,14R,16R,18S)-12-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate has a molecular weight of 528.64 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,6R,7S,10S,11S,12S,14R,16R,18S)-12-acetyloxy-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-18-yl] acetate is sourced from PubChem (CID 163060117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).