methyl 2-[(1R,3S,4S,7S,8R,12R,14R,16R,17S,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate

C27H32O11 — CID 129316629

IUPACmethyl 2-[(1R,3S,4S,7S,8R,12R,14R,16R,17S,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate
SMILESCOC(=O)C(O)[C@@H]1C2(C)CC3(O)C4[C@@](O)(O[C@]56CC(=O)O[C@H](c7ccoc7)[C@]5(C)CC[C@@H]([C@]13C)[C@]46O)C2=O
InChIInChI=1S/C27H32O11/c1-21-11-24(32)19-26(33)13(23(24,3)16(21)15(29)18(30)35-4)5-7-22(2)17(12-6-8-36-10-12)37-14(28)9-25(22,26)38-27(19,34)20(21)31/h6,8,10,13,15-17,19,29,32-34H,5,7,9,11H2,1-4H3/t13-,15?,16+,17+,19?,21?,22-,23+,24?,25+,26-,27+/m0/s1
InChIKeyZDUBHZUNBSRUQC-JOHJEUGDSA-N
MW532.54 g/mol
LogP0.38
Rot. Bonds3

About methyl 2-[(1R,3S,4S,7S,8R,12R,14R,16R,17S,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate

methyl 2-[(1R,3S,4S,7S,8R,12R,14R,16R,17S,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate (PubChem CID 129316629) has the molecular formula C27H32O11 and a molecular weight of 532.54 g/mol. Its IUPAC name is methyl 2-[(1R,3S,4S,7S,8R,12R,14R,16R,17S,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3S,4S,7S,8R,12R,14R,16R,17S,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate
PubChem CID129316629
Molecular FormulaC27H32O11
Molecular Weight532.54 g/mol
Exact Mass532.19
IUPAC Namemethyl 2-[(1R,3S,4S,7S,8R,12R,14R,16R,17S,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate
SMILESCOC(=O)C(O)[C@@H]1C2(C)CC3(O)C4[C@@](O)(O[C@]56CC(=O)O[C@H](c7ccoc7)[C@]5(C)CC[C@@H]([C@]13C)[C@]46O)C2=O
InChIInChI=1S/C27H32O11/c1-21-11-24(32)19-26(33)13(23(24,3)16(21)15(29)18(30)35-4)5-7-22(2)17(12-6-8-36-10-12)37-14(28)9-25(22,26)38-27(19,34)20(21)31/h6,8,10,13,15-17,19,29,32-34H,5,7,9,11H2,1-4H3/t13-,15?,16+,17+,19?,21?,22-,23+,24?,25+,26-,27+/m0/s1
InChIKeyZDUBHZUNBSRUQC-JOHJEUGDSA-N
XLogP0.38
TPSA172.96 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[(1R,3S,4S,7S,8R,12R,14R,16R,17S,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate with MolForge

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Related Compounds

methyl 2-[(1R,3S,4S,7S,8R,12R,16R,17S,18S)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate
CID 129316653
methyl (2S)-2-[(1S,5S,6S,10S,12S,15S,16S,18R,19S)-6-(furan-3-yl)-15,18-dihydroxy-1,5,16-trimethyl-8,14-dioxo-7,11-dioxahexacyclo[14.2.1.02,12.05,10.010,12.013,18]nonadecan-19-yl]-2-hydroxyacetate
CID 56776303
methyl (2S)-2-[(1S,2R,3S,4S,5R,6R,8R,10S,13R,14R,17R,18S)-13-(furan-3-yl)-1,3,8-trihydroxy-4,6,14-trimethyl-7,11-dioxo-9,12-dioxahexacyclo[8.7.1.13,6.02,8.04,17.014,18]nonadecan-5-yl]-2-hydroxyacetate
CID 163104364
methyl 2-[8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate
CID 162884206
methyl (2S)-2-[(1S,2R,5R,6R,11S,12S,14S,15R,17S,18S)-6-(furan-3-yl)-11,14,17-trihydroxy-1,5,15-trimethyl-8,13-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.012,17]octadec-9-en-18-yl]-2-hydroxyacetate
CID 10744440
methyl 2-[(1S,3S,8R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate
CID 59707372
methyl 2-[(1S,8R,12S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate
CID 146158197
methyl 2-[14-acetyloxy-6-(furan-3-yl)-15,16-dihydroxy-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-12-yl]-2-hydroxyacetate
CID 163023532
methyl 2-[6-(furan-3-yl)-10,11,12-trihydroxy-5,15-dimethyl-8,14-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]-2-hydroxyacetate
CID 162820672
[(1S,2R,5S,6S,10S,12S,13R,14R,15R,17S)-13-acetyloxy-6-(furan-3-yl)-17-(2-methoxy-2-oxoethyl)-1,5,16,16-tetramethyl-8,18-dioxo-7,11-dioxapentacyclo[12.3.1.02,12.05,10.010,12]octadecan-15-yl] 2-methylpropanoate
CID 102274582
[(1S,2R,4S,5R,9R,10R,13S,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate
CID 95224372
methyl 2-acetyloxy-2-[(1R,8S,12S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 16757933

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3S,4S,7S,8R,12R,14R,16R,17S,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate?
The IUPAC name of methyl 2-[(1R,3S,4S,7S,8R,12R,14R,16R,17S,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate (CID 129316629) is methyl 2-[(1R,3S,4S,7S,8R,12R,14R,16R,17S,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl 2-[(1R,3S,4S,7S,8R,12R,14R,16R,17S,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate?
The canonical SMILES for methyl 2-[(1R,3S,4S,7S,8R,12R,14R,16R,17S,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate is COC(=O)C(O)[C@@H]1C2(C)CC3(O)C4[C@@](O)(O[C@]56CC(=O)O[C@H](c7ccoc7)[C@]5(C)CC[C@@H]([C@]13C)[C@]46O)C2=O.
What is the InChIKey of methyl 2-[(1R,3S,4S,7S,8R,12R,14R,16R,17S,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate?
The InChIKey is ZDUBHZUNBSRUQC-JOHJEUGDSA-N. The full InChI is InChI=1S/C27H32O11/c1-21-11-24(32)19-26(33)13(23(24,3)16(21)15(29)18(30)35-4)5-7-22(2)17(12-6-8-36-10-12)37-14(28)9-25(22,26)38-27(19,34)20(21)31/h6,8,10,13,15-17,19,29,32-34H,5,7,9,11H2,1-4H3/t13-,15?,16+,17+,19?,21?,22-,23+,24?,25+,26-,27+/m0/s1.
What are the key properties of methyl 2-[(1R,3S,4S,7S,8R,12R,14R,16R,17S,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate?
methyl 2-[(1R,3S,4S,7S,8R,12R,14R,16R,17S,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate has a molecular weight of 532.54 g/mol, XLogP of 0.38, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3S,4S,7S,8R,12R,14R,16R,17S,18S)-8-(furan-3-yl)-1,3,14-trihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate is sourced from PubChem (CID 129316629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).