[(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S,27S)-4,9,23,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate

C30H46O10 — CID 163188295

IUPAC[(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S,27S)-4,9,23,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
SMILESCCCC(=O)O[C@@H]1C[C@H]2C[C@@H](O)C[C@@H](C[C@@H](C)C=CC=CC[C@H]3O[C@H](C[C@H]3C)[C@H](O)C[C@H]3OC(=O)[C@@]1(O)[C@H]3O)O2
InChIInChI=1S/C30H46O10/c1-4-8-27(33)40-26-15-21-14-19(31)13-20(37-21)11-17(2)9-6-5-7-10-23-18(3)12-24(38-23)22(32)16-25-28(34)30(26,36)29(35)39-25/h5-7,9,17-26,28,31-32,34,36H,4,8,10-16H2,1-3H3/t17-,18+,19-,20+,21+,22+,23+,24+,25+,26+,28-,30-/m0/s1
InChIKeyMSEOEMPLJOIQCS-IYWGCRQMSA-N
MW566.69 g/mol
LogP2.10
Rot. Bonds3

About [(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S,27S)-4,9,23,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate

[(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S,27S)-4,9,23,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate (PubChem CID 163188295) has the molecular formula C30H46O10 and a molecular weight of 566.69 g/mol. Its IUPAC name is [(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S,27S)-4,9,23,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate.

Molecular Properties

Compound Name[(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S,27S)-4,9,23,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
PubChem CID163188295
Molecular FormulaC30H46O10
Molecular Weight566.69 g/mol
Exact Mass566.31
IUPAC Name[(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S,27S)-4,9,23,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
SMILESCCCC(=O)O[C@@H]1C[C@H]2C[C@@H](O)C[C@@H](C[C@@H](C)C=CC=CC[C@H]3O[C@H](C[C@H]3C)[C@H](O)C[C@H]3OC(=O)[C@@]1(O)[C@H]3O)O2
InChIInChI=1S/C30H46O10/c1-4-8-27(33)40-26-15-21-14-19(31)13-20(37-21)11-17(2)9-6-5-7-10-23-18(3)12-24(38-23)22(32)16-25-28(34)30(26,36)29(35)39-25/h5-7,9,17-26,28,31-32,34,36H,4,8,10-16H2,1-3H3/t17-,18+,19-,20+,21+,22+,23+,24+,25+,26+,28-,30-/m0/s1
InChIKeyMSEOEMPLJOIQCS-IYWGCRQMSA-N
XLogP2.10
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.69
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S,27S)-4,9,23,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate with MolForge

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Related Compounds

Butyrolactol A
CID 6438414
Tartrolon C
CID 10887500
[(1R,3S,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-23-(5-butanoyloxy-3-methoxy-6-methyl-4-oxooxan-2-yl)oxy-4,9,27-trihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
CID 137631908
[(1R,3S,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S)-23-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
CID 137636422
[(1R,3S,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-27-butanoyloxy-4,9,23-trihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] hexanoate
CID 137637831
[(1R,3S,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S)-23-[(2R,3R,4R,5R,6S)-4,5-di(butanoyloxy)-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
CID 137650640
[(1R,3S,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-27-butanoyloxy-4,9,23-trihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
CID 137655417
[(1R,3S,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S)-9-acetyloxy-23-[(2R,3R,4R,5R,6S)-4,5-di(butanoyloxy)-3-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
CID 137659875
Ddh-PL-II
CID 5385029
[(2S,3R,4R,5R,6R)-4-butanoyloxy-6-[[(1R,3S,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S)-3,9-diacetyloxy-4-hydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-23-yl]oxy]-5-methoxy-2-methyloxan-3-yl] butanoate
CID 137632058
[(2S,3R,4R,5R,6R)-4-butanoyloxy-5-methoxy-2-methyl-6-[[(1S,3S,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-3,4,9,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-23-yl]oxy]oxan-3-yl] butanoate
CID 137655181
[(1R,3S,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-4,9,23,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
CID 137658018

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S,27S)-4,9,23,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate?
The IUPAC name of [(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S,27S)-4,9,23,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate (CID 163188295) is [(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S,27S)-4,9,23,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate.
What is the SMILES notation for [(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S,27S)-4,9,23,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate?
The canonical SMILES for [(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S,27S)-4,9,23,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate is CCCC(=O)O[C@@H]1C[C@H]2C[C@@H](O)C[C@@H](C[C@@H](C)C=CC=CC[C@H]3O[C@H](C[C@H]3C)[C@H](O)C[C@H]3OC(=O)[C@@]1(O)[C@H]3O)O2.
What is the InChIKey of [(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S,27S)-4,9,23,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate?
The InChIKey is MSEOEMPLJOIQCS-IYWGCRQMSA-N. The full InChI is InChI=1S/C30H46O10/c1-4-8-27(33)40-26-15-21-14-19(31)13-20(37-21)11-17(2)9-6-5-7-10-23-18(3)12-24(38-23)22(32)16-25-28(34)30(26,36)29(35)39-25/h5-7,9,17-26,28,31-32,34,36H,4,8,10-16H2,1-3H3/t17-,18+,19-,20+,21+,22+,23+,24+,25+,26+,28-,30-/m0/s1.
What are the key properties of [(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S,27S)-4,9,23,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate?
[(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S,27S)-4,9,23,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate has a molecular weight of 566.69 g/mol, XLogP of 2.10, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,7R,9R,10R,12R,13R,19R,21R,23S,27S)-4,9,23,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate is sourced from PubChem (CID 163188295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).