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

C30H38O10 — CID 163082664

IUPAC(1S,3R,7R,9R,10S,15R,17S)-15-hydroxy-9-(hydroxymethyl)-14-methoxy-9,17-dimethyl-17-[(2R)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icos-13-en-5-one
SMILESCOC1=C2CC[C@@H]3[C@@]4(C[C@@]25CC[C@](C)(C(=O)[C@H](C)C=C2C=C(C)C(=O)O2)C[C@@]1(O)O5)OC(=O)C[C@H]4O[C@@]3(C)CO
InChIInChI=1S/C30H38O10/c1-16(10-18-11-17(2)25(34)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(36-5)30(35,13-26)40-28/h10-11,16,20-21,31,35H,6-9,12-15H2,1-5H3/t16-,20+,21-,26+,27+,28+,29-,30-/m1/s1
InChIKeyAJBCAVPUJVOXBM-UZEAAGRNSA-N
MW558.62 g/mol
LogP2.76
Rot. Bonds5

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

(1S,3R,7R,9R,10S,15R,17S)-15-hydroxy-9-(hydroxymethyl)-14-methoxy-9,17-dimethyl-17-[(2R)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icos-13-en-5-one (PubChem CID 163082664) has the molecular formula C30H38O10 and a molecular weight of 558.62 g/mol. Its IUPAC name is (1S,3R,7R,9R,10S,15R,17S)-15-hydroxy-9-(hydroxymethyl)-14-methoxy-9,17-dimethyl-17-[(2R)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icos-13-en-5-one.

Molecular Properties

Compound Name(1S,3R,7R,9R,10S,15R,17S)-15-hydroxy-9-(hydroxymethyl)-14-methoxy-9,17-dimethyl-17-[(2R)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icos-13-en-5-one
PubChem CID163082664
Molecular FormulaC30H38O10
Molecular Weight558.62 g/mol
Exact Mass558.25
IUPAC Name(1S,3R,7R,9R,10S,15R,17S)-15-hydroxy-9-(hydroxymethyl)-14-methoxy-9,17-dimethyl-17-[(2R)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icos-13-en-5-one
SMILESCOC1=C2CC[C@@H]3[C@@]4(C[C@@]25CC[C@](C)(C(=O)[C@H](C)C=C2C=C(C)C(=O)O2)C[C@@]1(O)O5)OC(=O)C[C@H]4O[C@@]3(C)CO
InChIInChI=1S/C30H38O10/c1-16(10-18-11-17(2)25(34)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(36-5)30(35,13-26)40-28/h10-11,16,20-21,31,35H,6-9,12-15H2,1-5H3/t16-,20+,21-,26+,27+,28+,29-,30-/m1/s1
InChIKeyAJBCAVPUJVOXBM-UZEAAGRNSA-N
XLogP2.76
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.62
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(1S,3R,7R,9R,10S,13R,15R,17S)-9-(hydroxymethyl)-15-methoxy-9,17-dimethyl-17-[(2R,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 71469641
(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
(1S,3R,7R,9R,10S,13R,15S,18R)-15-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2R,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 102347229
(1S,3R,7R,9R,10S,13R,14S,18R,19R)-1-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione
CID 46188198
(1R,2S,3R,7R,10S,12S,13S,14R,16S)-2,14-dihydroxy-9,9,16-trimethyl-16-[(2S)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,19,21-tetraoxahexacyclo[12.4.2.12,12.01,13.03,7.03,10]henicosane-5,20-dione
CID 163033754
ethyl (2Z,4E,6R)-6-[(1S,3R,7R,10S,13S,17S,18R)-1-hydroxy-9,9,18-trimethyl-5,16-dioxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-14-en-17-yl]-2-methylhepta-2,4-dienoate
CID 134953348
(1R,3S,7S,9S,10R,13S,15R,17S,18R,21R,22S,23S,25R,29S)-22,23-dihydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone
CID 163010265
(5E)-5-[[(3R,6S)-6-[(E)-4-hydroxybut-2-en-2-yl]-3-methyldioxan-3-yl]methylidene]-3-methylfuran-2-one
CID 101395665
(5E)-3-methyl-5-[(2R)-2-[(5R,9R,10R,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propylidene]furan-2-one
CID 91715819
(5R)-5-(hydroxymethyl)-4-methoxy-3,5-dimethylfuran-2-one
CID 101253393
(1R,3R,7R,9R,10S,13R,14R,15S,17R,18S,21R,22R,23R,25R,29S)-14,23-dihydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,19,24,26-tetrone
CID 162939060
methyl 3-[1',4,4'-trimethyl-4'-[1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoate
CID 85276952

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,9R,10S,15R,17S)-15-hydroxy-9-(hydroxymethyl)-14-methoxy-9,17-dimethyl-17-[(2R)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icos-13-en-5-one?
The IUPAC name of (1S,3R,7R,9R,10S,15R,17S)-15-hydroxy-9-(hydroxymethyl)-14-methoxy-9,17-dimethyl-17-[(2R)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icos-13-en-5-one (CID 163082664) is (1S,3R,7R,9R,10S,15R,17S)-15-hydroxy-9-(hydroxymethyl)-14-methoxy-9,17-dimethyl-17-[(2R)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icos-13-en-5-one.
What is the SMILES notation for (1S,3R,7R,9R,10S,15R,17S)-15-hydroxy-9-(hydroxymethyl)-14-methoxy-9,17-dimethyl-17-[(2R)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icos-13-en-5-one?
The canonical SMILES for (1S,3R,7R,9R,10S,15R,17S)-15-hydroxy-9-(hydroxymethyl)-14-methoxy-9,17-dimethyl-17-[(2R)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icos-13-en-5-one is COC1=C2CC[C@@H]3[C@@]4(C[C@@]25CC[C@](C)(C(=O)[C@H](C)C=C2C=C(C)C(=O)O2)C[C@@]1(O)O5)OC(=O)C[C@H]4O[C@@]3(C)CO.
What is the InChIKey of (1S,3R,7R,9R,10S,15R,17S)-15-hydroxy-9-(hydroxymethyl)-14-methoxy-9,17-dimethyl-17-[(2R)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icos-13-en-5-one?
The InChIKey is AJBCAVPUJVOXBM-UZEAAGRNSA-N. The full InChI is InChI=1S/C30H38O10/c1-16(10-18-11-17(2)25(34)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(36-5)30(35,13-26)40-28/h10-11,16,20-21,31,35H,6-9,12-15H2,1-5H3/t16-,20+,21-,26+,27+,28+,29-,30-/m1/s1.
What are the key properties of (1S,3R,7R,9R,10S,15R,17S)-15-hydroxy-9-(hydroxymethyl)-14-methoxy-9,17-dimethyl-17-[(2R)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icos-13-en-5-one?
(1S,3R,7R,9R,10S,15R,17S)-15-hydroxy-9-(hydroxymethyl)-14-methoxy-9,17-dimethyl-17-[(2R)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icos-13-en-5-one has a molecular weight of 558.62 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,9R,10S,15R,17S)-15-hydroxy-9-(hydroxymethyl)-14-methoxy-9,17-dimethyl-17-[(2R)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icos-13-en-5-one is sourced from PubChem (CID 163082664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).