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

C30H42O9 — CID 163093585

IUPAC[(1S,2R,4R,6R,7S,10S,11S,12S,14R,16R,18R)-12-acetyloxy-18-hydroxy-6-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)[C@H]2C[C@@H](O)[C@]3(C)[C@@H](CC[C@@]4(C)[C@H](C5=CC(=O)O[C@@H]5O)C[C@H]5O[C@@]534)[C@@]12C
InChIInChI=1S/C30H42O9/c1-14(31)36-21-13-22(37-15(2)32)28(6)18-8-9-27(5)17(16-10-24(34)38-25(16)35)11-23-30(27,39-23)29(18,7)20(33)12-19(28)26(21,3)4/h10,17-23,25,33,35H,8-9,11-13H2,1-7H3/t17-,18-,19+,20+,21+,22-,23+,25-,27-,28+,29-,30+/m0/s1
InChIKeyVODAHSRZQBCHLA-PTXXPHJVSA-N
MW546.66 g/mol
LogP3.05
Rot. Bonds3

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

[(1S,2R,4R,6R,7S,10S,11S,12S,14R,16R,18R)-12-acetyloxy-18-hydroxy-6-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate (PubChem CID 163093585) has the molecular formula C30H42O9 and a molecular weight of 546.66 g/mol. Its IUPAC name is [(1S,2R,4R,6R,7S,10S,11S,12S,14R,16R,18R)-12-acetyloxy-18-hydroxy-6-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,4R,6R,7S,10S,11S,12S,14R,16R,18R)-12-acetyloxy-18-hydroxy-6-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate
PubChem CID163093585
Molecular FormulaC30H42O9
Molecular Weight546.66 g/mol
Exact Mass546.28
IUPAC Name[(1S,2R,4R,6R,7S,10S,11S,12S,14R,16R,18R)-12-acetyloxy-18-hydroxy-6-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)[C@H]2C[C@@H](O)[C@]3(C)[C@@H](CC[C@@]4(C)[C@H](C5=CC(=O)O[C@@H]5O)C[C@H]5O[C@@]534)[C@@]12C
InChIInChI=1S/C30H42O9/c1-14(31)36-21-13-22(37-15(2)32)28(6)18-8-9-27(5)17(16-10-24(34)38-25(16)35)11-23-30(27,39-23)29(18,7)20(33)12-19(28)26(21,3)4/h10,17-23,25,33,35H,8-9,11-13H2,1-7H3/t17-,18-,19+,20+,21+,22-,23+,25-,27-,28+,29-,30+/m0/s1
InChIKeyVODAHSRZQBCHLA-PTXXPHJVSA-N
XLogP3.05
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylic acid
CID 98042582
[(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
methyl (1R,4bS,5S,8R,10S,10aS,12aS)-8,10-diacetyloxy-4a,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-4,5,6,6a,8,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-1-carboxylate
CID 70908105
[(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,2R,4S,7R,8S,11R,12R,17R,19R)-7-(2-hydroxy-5-oxo-2H-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 132849450
(1S,2R,4R,6S,7S,10R,11S,12S,14R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-12,14,18-triol
CID 101297609
[(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
[(1R,4bR,5R,6aS,8R,10S,10aS,10bR,12aR)-8,10-diacetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 51398107
[(1R,3bR,4R,5aR,10aR,10bR,12aS)-1-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-3b,6,6,10a,12a-pentamethyl-8-oxo-1,2,4,5,5a,10b,11,12-octahydroindeno[5,4-g][2]benzoxepin-4-yl] acetate
CID 177381307
acetyl 2-[(1R,2R,4S,7R,8S,11R,12R,13S,16R)-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate
CID 162467882
[(4R,5R,6S,8R,10R,11S,12R,15R,16R,19S,21R)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate
CID 163187372
[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21S)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate
CID 124761731

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,6R,7S,10S,11S,12S,14R,16R,18R)-12-acetyloxy-18-hydroxy-6-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate?
The IUPAC name of [(1S,2R,4R,6R,7S,10S,11S,12S,14R,16R,18R)-12-acetyloxy-18-hydroxy-6-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate (CID 163093585) is [(1S,2R,4R,6R,7S,10S,11S,12S,14R,16R,18R)-12-acetyloxy-18-hydroxy-6-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate.
What is the SMILES notation for [(1S,2R,4R,6R,7S,10S,11S,12S,14R,16R,18R)-12-acetyloxy-18-hydroxy-6-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate?
The canonical SMILES for [(1S,2R,4R,6R,7S,10S,11S,12S,14R,16R,18R)-12-acetyloxy-18-hydroxy-6-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate is CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)[C@H]2C[C@@H](O)[C@]3(C)[C@@H](CC[C@@]4(C)[C@H](C5=CC(=O)O[C@@H]5O)C[C@H]5O[C@@]534)[C@@]12C.
What is the InChIKey of [(1S,2R,4R,6R,7S,10S,11S,12S,14R,16R,18R)-12-acetyloxy-18-hydroxy-6-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate?
The InChIKey is VODAHSRZQBCHLA-PTXXPHJVSA-N. The full InChI is InChI=1S/C30H42O9/c1-14(31)36-21-13-22(37-15(2)32)28(6)18-8-9-27(5)17(16-10-24(34)38-25(16)35)11-23-30(27,39-23)29(18,7)20(33)12-19(28)26(21,3)4/h10,17-23,25,33,35H,8-9,11-13H2,1-7H3/t17-,18-,19+,20+,21+,22-,23+,25-,27-,28+,29-,30+/m0/s1.
What are the key properties of [(1S,2R,4R,6R,7S,10S,11S,12S,14R,16R,18R)-12-acetyloxy-18-hydroxy-6-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate?
[(1S,2R,4R,6R,7S,10S,11S,12S,14R,16R,18R)-12-acetyloxy-18-hydroxy-6-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate has a molecular weight of 546.66 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,6R,7S,10S,11S,12S,14R,16R,18R)-12-acetyloxy-18-hydroxy-6-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate is sourced from PubChem (CID 163093585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).