(2S)-3,4-dimethyl-2-[(1S,2S,4R,11S,13S,15S,16R,17R,20S)-4,9,17-trihydroxy-13-methoxy-16,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5(10),6,8-trien-15-yl]-2H-furan-5-one

C28H36O7 — CID 163116583

IUPAC(2S)-3,4-dimethyl-2-[(1S,2S,4R,11S,13S,15S,16R,17R,20S)-4,9,17-trihydroxy-13-methoxy-16,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5(10),6,8-trien-15-yl]-2H-furan-5-one
SMILESCO[C@@]12C[C@@H]3c4c(O)cccc4[C@H](O)C[C@@H]3[C@@H]3CC[C@@](O)([C@H](C)[C@@H]([C@H]4OC(=O)C(C)=C4C)O1)[C@]32C
InChIInChI=1S/C28H36O7/c1-13-14(2)25(31)34-23(13)24-15(3)27(32)10-9-19-17-11-21(30)16-7-6-8-20(29)22(16)18(17)12-28(33-5,35-24)26(19,27)4/h6-8,15,17-19,21,23-24,29-30,32H,9-12H2,1-5H3/t15-,17+,18+,19+,21-,23+,24+,26+,27-,28+/m1/s1
InChIKeyAANVIZIEDAFIIC-YPTJNAEDSA-N
MW484.59 g/mol
LogP3.72
Rot. Bonds2

About (2S)-3,4-dimethyl-2-[(1S,2S,4R,11S,13S,15S,16R,17R,20S)-4,9,17-trihydroxy-13-methoxy-16,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5(10),6,8-trien-15-yl]-2H-furan-5-one

(2S)-3,4-dimethyl-2-[(1S,2S,4R,11S,13S,15S,16R,17R,20S)-4,9,17-trihydroxy-13-methoxy-16,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5(10),6,8-trien-15-yl]-2H-furan-5-one (PubChem CID 163116583) has the molecular formula C28H36O7 and a molecular weight of 484.59 g/mol. Its IUPAC name is (2S)-3,4-dimethyl-2-[(1S,2S,4R,11S,13S,15S,16R,17R,20S)-4,9,17-trihydroxy-13-methoxy-16,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5(10),6,8-trien-15-yl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-3,4-dimethyl-2-[(1S,2S,4R,11S,13S,15S,16R,17R,20S)-4,9,17-trihydroxy-13-methoxy-16,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5(10),6,8-trien-15-yl]-2H-furan-5-one
PubChem CID163116583
Molecular FormulaC28H36O7
Molecular Weight484.59 g/mol
Exact Mass484.25
IUPAC Name(2S)-3,4-dimethyl-2-[(1S,2S,4R,11S,13S,15S,16R,17R,20S)-4,9,17-trihydroxy-13-methoxy-16,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5(10),6,8-trien-15-yl]-2H-furan-5-one
SMILESCO[C@@]12C[C@@H]3c4c(O)cccc4[C@H](O)C[C@@H]3[C@@H]3CC[C@@](O)([C@H](C)[C@@H]([C@H]4OC(=O)C(C)=C4C)O1)[C@]32C
InChIInChI=1S/C28H36O7/c1-13-14(2)25(31)34-23(13)24-15(3)27(32)10-9-19-17-11-21(30)16-7-6-8-20(29)22(16)18(17)12-28(33-5,35-24)26(19,27)4/h6-8,15,17-19,21,23-24,29-30,32H,9-12H2,1-5H3/t15-,17+,18+,19+,21-,23+,24+,26+,27-,28+/m1/s1
InChIKeyAANVIZIEDAFIIC-YPTJNAEDSA-N
XLogP3.72
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-3,4-dimethyl-2-[(1S,2S,4R,11S,13S,15S,16R,17R,20S)-4,9,17-trihydroxy-13-methoxy-16,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5(10),6,8-trien-15-yl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,4-dimethyl-2-[(1S,2S,4R,11S,13S,15S,16R,17R,20S)-4,9,17-trihydroxy-13-methoxy-16,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5(10),6,8-trien-15-yl]-2H-furan-5-one?
The IUPAC name of (2S)-3,4-dimethyl-2-[(1S,2S,4R,11S,13S,15S,16R,17R,20S)-4,9,17-trihydroxy-13-methoxy-16,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5(10),6,8-trien-15-yl]-2H-furan-5-one (CID 163116583) is (2S)-3,4-dimethyl-2-[(1S,2S,4R,11S,13S,15S,16R,17R,20S)-4,9,17-trihydroxy-13-methoxy-16,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5(10),6,8-trien-15-yl]-2H-furan-5-one.
What is the SMILES notation for (2S)-3,4-dimethyl-2-[(1S,2S,4R,11S,13S,15S,16R,17R,20S)-4,9,17-trihydroxy-13-methoxy-16,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5(10),6,8-trien-15-yl]-2H-furan-5-one?
The canonical SMILES for (2S)-3,4-dimethyl-2-[(1S,2S,4R,11S,13S,15S,16R,17R,20S)-4,9,17-trihydroxy-13-methoxy-16,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5(10),6,8-trien-15-yl]-2H-furan-5-one is CO[C@@]12C[C@@H]3c4c(O)cccc4[C@H](O)C[C@@H]3[C@@H]3CC[C@@](O)([C@H](C)[C@@H]([C@H]4OC(=O)C(C)=C4C)O1)[C@]32C.
What is the InChIKey of (2S)-3,4-dimethyl-2-[(1S,2S,4R,11S,13S,15S,16R,17R,20S)-4,9,17-trihydroxy-13-methoxy-16,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5(10),6,8-trien-15-yl]-2H-furan-5-one?
The InChIKey is AANVIZIEDAFIIC-YPTJNAEDSA-N. The full InChI is InChI=1S/C28H36O7/c1-13-14(2)25(31)34-23(13)24-15(3)27(32)10-9-19-17-11-21(30)16-7-6-8-20(29)22(16)18(17)12-28(33-5,35-24)26(19,27)4/h6-8,15,17-19,21,23-24,29-30,32H,9-12H2,1-5H3/t15-,17+,18+,19+,21-,23+,24+,26+,27-,28+/m1/s1.
What are the key properties of (2S)-3,4-dimethyl-2-[(1S,2S,4R,11S,13S,15S,16R,17R,20S)-4,9,17-trihydroxy-13-methoxy-16,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5(10),6,8-trien-15-yl]-2H-furan-5-one?
(2S)-3,4-dimethyl-2-[(1S,2S,4R,11S,13S,15S,16R,17R,20S)-4,9,17-trihydroxy-13-methoxy-16,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5(10),6,8-trien-15-yl]-2H-furan-5-one has a molecular weight of 484.59 g/mol, XLogP of 3.72, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,4-dimethyl-2-[(1S,2S,4R,11S,13S,15S,16R,17R,20S)-4,9,17-trihydroxy-13-methoxy-16,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5(10),6,8-trien-15-yl]-2H-furan-5-one is sourced from PubChem (CID 163116583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).