(1S,3R,7R,9R,10S,13R,15R,17S)-9-(hydroxymethyl)-15-methoxy-9,17-dimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione

C30H38O10 — CID 71469642

IUPAC(1S,3R,7R,9R,10S,13R,15R,17S)-9-(hydroxymethyl)-15-methoxy-9,17-dimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione
SMILESCO[C@@]12C[C@@](C)(C(=O)[C@@H](C)/C=C3/C=C(C)C(=O)O3)CC[C@@]3(C[C@]45OC(=O)C[C@H]4O[C@@](C)(CO)[C@@H]5CC[C@H]3C1=O)O2
InChIInChI=1S/C30H38O10/c1-16(10-18-11-17(2)25(35)37-18)23(33)26(3)8-9-28-14-29-20(27(4,15-31)38-21(29)12-22(32)39-29)7-6-19(28)24(34)30(13-26,36-5)40-28/h10-11,16,19-21,31H,6-9,12-15H2,1-5H3/b18-10-/t16-,19-,20-,21+,26-,27-,28-,29+,30+/m0/s1
InChIKeyCFRKIPHOXGEEGN-HRUGFVHISA-N
MW558.62 g/mol
LogP2.70
Rot. Bonds5

About (1S,3R,7R,9R,10S,13R,15R,17S)-9-(hydroxymethyl)-15-methoxy-9,17-dimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione

(1S,3R,7R,9R,10S,13R,15R,17S)-9-(hydroxymethyl)-15-methoxy-9,17-dimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione (PubChem CID 71469642) has the molecular formula C30H38O10 and a molecular weight of 558.62 g/mol. Its IUPAC name is (1S,3R,7R,9R,10S,13R,15R,17S)-9-(hydroxymethyl)-15-methoxy-9,17-dimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione.

Molecular Properties

Compound Name(1S,3R,7R,9R,10S,13R,15R,17S)-9-(hydroxymethyl)-15-methoxy-9,17-dimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione
PubChem CID71469642
Molecular FormulaC30H38O10
Molecular Weight558.62 g/mol
Exact Mass558.25
IUPAC Name(1S,3R,7R,9R,10S,13R,15R,17S)-9-(hydroxymethyl)-15-methoxy-9,17-dimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione
SMILESCO[C@@]12C[C@@](C)(C(=O)[C@@H](C)/C=C3/C=C(C)C(=O)O3)CC[C@@]3(C[C@]45OC(=O)C[C@H]4O[C@@](C)(CO)[C@@H]5CC[C@H]3C1=O)O2
InChIInChI=1S/C30H38O10/c1-16(10-18-11-17(2)25(35)37-18)23(33)26(3)8-9-28-14-29-20(27(4,15-31)38-21(29)12-22(32)39-29)7-6-19(28)24(34)30(13-26,36-5)40-28/h10-11,16,19-21,31H,6-9,12-15H2,1-5H3/b18-10-/t16-,19-,20-,21+,26-,27-,28-,29+,30+/m0/s1
InChIKeyCFRKIPHOXGEEGN-HRUGFVHISA-N
XLogP2.70
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.62
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1S,3R,7R,9R,10S,13R,15R,17S)-9-(hydroxymethyl)-15-methoxy-9,17-dimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,9R,10S,13R,15R,17S)-9-(hydroxymethyl)-15-methoxy-9,17-dimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione?
The IUPAC name of (1S,3R,7R,9R,10S,13R,15R,17S)-9-(hydroxymethyl)-15-methoxy-9,17-dimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione (CID 71469642) is (1S,3R,7R,9R,10S,13R,15R,17S)-9-(hydroxymethyl)-15-methoxy-9,17-dimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione.
What is the SMILES notation for (1S,3R,7R,9R,10S,13R,15R,17S)-9-(hydroxymethyl)-15-methoxy-9,17-dimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione?
The canonical SMILES for (1S,3R,7R,9R,10S,13R,15R,17S)-9-(hydroxymethyl)-15-methoxy-9,17-dimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione is CO[C@@]12C[C@@](C)(C(=O)[C@@H](C)/C=C3/C=C(C)C(=O)O3)CC[C@@]3(C[C@]45OC(=O)C[C@H]4O[C@@](C)(CO)[C@@H]5CC[C@H]3C1=O)O2.
What is the InChIKey of (1S,3R,7R,9R,10S,13R,15R,17S)-9-(hydroxymethyl)-15-methoxy-9,17-dimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione?
The InChIKey is CFRKIPHOXGEEGN-HRUGFVHISA-N. The full InChI is InChI=1S/C30H38O10/c1-16(10-18-11-17(2)25(35)37-18)23(33)26(3)8-9-28-14-29-20(27(4,15-31)38-21(29)12-22(32)39-29)7-6-19(28)24(34)30(13-26,36-5)40-28/h10-11,16,19-21,31H,6-9,12-15H2,1-5H3/b18-10-/t16-,19-,20-,21+,26-,27-,28-,29+,30+/m0/s1.
What are the key properties of (1S,3R,7R,9R,10S,13R,15R,17S)-9-(hydroxymethyl)-15-methoxy-9,17-dimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione?
(1S,3R,7R,9R,10S,13R,15R,17S)-9-(hydroxymethyl)-15-methoxy-9,17-dimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione has a molecular weight of 558.62 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,9R,10S,13R,15R,17S)-9-(hydroxymethyl)-15-methoxy-9,17-dimethyl-17-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione is sourced from PubChem (CID 71469642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).