[(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acetyloxy-9-butanoyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate

C30H48O9 — CID 51032480

IUPAC[(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acetyloxy-9-butanoyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate
SMILESC=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)[C@H](OC(C)=O)[C@@H](OC(=O)CCC)[C@@](C)(O)[C@@H]32)[C@](C)(OC(=O)CCC)CC[C@@H]1O
InChIInChI=1S/C30H48O9/c1-9-11-21(33)38-28-26(36-18(6)31)23(16(3)4)24-25(30(28,8)35)20-15-17(5)19(32)13-14-29(7,27(24)37-20)39-22(34)12-10-2/h16,19-20,23-28,32,35H,5,9-15H2,1-4,6-8H3/t19-,20+,23+,24+,25+,26-,27+,28+,29+,30-/m0/s1
InChIKeyXTJNGKRAVVVSQD-FNDAXUDASA-N
MW552.71 g/mol
LogP3.87
Rot. Bonds8

About [(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acetyloxy-9-butanoyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate

[(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acetyloxy-9-butanoyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate (PubChem CID 51032480) has the molecular formula C30H48O9 and a molecular weight of 552.71 g/mol. Its IUPAC name is [(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acetyloxy-9-butanoyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate.

Molecular Properties

Compound Name[(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acetyloxy-9-butanoyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate
PubChem CID51032480
Molecular FormulaC30H48O9
Molecular Weight552.71 g/mol
Exact Mass552.33
IUPAC Name[(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acetyloxy-9-butanoyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate
SMILESC=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)[C@H](OC(C)=O)[C@@H](OC(=O)CCC)[C@@](C)(O)[C@@H]32)[C@](C)(OC(=O)CCC)CC[C@@H]1O
InChIInChI=1S/C30H48O9/c1-9-11-21(33)38-28-26(36-18(6)31)23(16(3)4)24-25(30(28,8)35)20-15-17(5)19(32)13-14-29(7,27(24)37-20)39-22(34)12-10-2/h16,19-20,23-28,32,35H,5,9-15H2,1-4,6-8H3/t19-,20+,23+,24+,25+,26-,27+,28+,29+,30-/m0/s1
InChIKeyXTJNGKRAVVVSQD-FNDAXUDASA-N
XLogP3.87
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.71
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acetyloxy-9-butanoyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate with MolForge

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Related Compounds

[(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-diacetyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 51032481
bis([(1R,2R,6R,7R,8R,9R,12S,13S)-12-acetyloxy-13-hydroxy-3,3,9,13-tetramethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate);[(1R,2R,3R,4S,5R,6R,7S,8R,10R,14R)-14-butanoyloxy-6-hydroxy-5,6,10,14-tetramethyl-10-methylsulfinyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate;[(1R,2S,3R,4R,5S,6R,7R,8R,9R,12S)-3,12-dihydroxy-3,4,9-trimethyl-13-methylidene-5-(3-methylsulfinylpropanoyloxy)-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate;methane;[(1R,2R,6R,7R,8R,9R,13R)-3,3,9,13-tetramethyl-13-methylsulfinyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 161060644
(3-acetyloxy-5-hydroxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) butanoate
CID 74963521
[(1S,2R,4R,5S,6R,7R,8R,9R,12E)-4,5-diacetyloxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate
CID 162967461
(12-hydroperoxy-4-hydroxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) butanoate
CID 163114590
[(1S,2R,3S,6S,7S,8S,9S,12R)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
CID 162880400
(5,6,14-triacetyloxy-6,14-dimethyl-10-methylidene-11-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl) acetate
CID 73195399
[(1S,2R,4S,6R,7R,8R,9R,12S,13R,14S)-4-acetyloxy-6-[(2R)-1-acetyloxypropan-2-yl]-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 163111958
[(1R,2R,3R,7R,8S,9S,10S,11S,14R)-14-butanoyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] hexadecanoate
CID 71574043
[(1S,2R,6R,7R,8R,9R,12R,13R,14S)-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 163055260
[(1R,2S,3R,5S,6S,7R,8R,9R,10R,13S,14S)-10-acetyloxy-13,14-dihydroxy-3,10,14-trimethyl-7-propan-2-yl-4,16-dioxatetracyclo[7.6.1.02,8.03,5]hexadecan-6-yl] acetate
CID 11224809
[(1S,2S,3R,4R,5R,6R,7R,8S,9Z,11R,14S)-5,6,14-triacetyloxy-11-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-9-en-4-yl] acetate
CID 101067711

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acetyloxy-9-butanoyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate?
The IUPAC name of [(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acetyloxy-9-butanoyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate (CID 51032480) is [(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acetyloxy-9-butanoyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate.
What is the SMILES notation for [(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acetyloxy-9-butanoyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate?
The canonical SMILES for [(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acetyloxy-9-butanoyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate is C=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)[C@H](OC(C)=O)[C@@H](OC(=O)CCC)[C@@](C)(O)[C@@H]32)[C@](C)(OC(=O)CCC)CC[C@@H]1O.
What is the InChIKey of [(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acetyloxy-9-butanoyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate?
The InChIKey is XTJNGKRAVVVSQD-FNDAXUDASA-N. The full InChI is InChI=1S/C30H48O9/c1-9-11-21(33)38-28-26(36-18(6)31)23(16(3)4)24-25(30(28,8)35)20-15-17(5)19(32)13-14-29(7,27(24)37-20)39-22(34)12-10-2/h16,19-20,23-28,32,35H,5,9-15H2,1-4,6-8H3/t19-,20+,23+,24+,25+,26-,27+,28+,29+,30-/m0/s1.
What are the key properties of [(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acetyloxy-9-butanoyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate?
[(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acetyloxy-9-butanoyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate has a molecular weight of 552.71 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acetyloxy-9-butanoyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate is sourced from PubChem (CID 51032480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).