[(1S,2R,3R,4R,7S,8R,10S,11R,13R,15S)-9-acetyloxy-3,7,11-trihydroxy-4,10,16,16-tetramethyl-17-oxahexacyclo[11.2.1.18,11.01,10.04,15.08,15]heptadecan-2-yl] acetate

C24H34O8 — CID 101346114

IUPAC[(1S,2R,3R,4R,7S,8R,10S,11R,13R,15S)-9-acetyloxy-3,7,11-trihydroxy-4,10,16,16-tetramethyl-17-oxahexacyclo[11.2.1.18,11.01,10.04,15.08,15]heptadecan-2-yl] acetate
SMILESCC(=O)OC1[C@]2(C)[C@@]34[C@@H](OC(C)=O)[C@H](O)[C@]5(C)CC[C@H](O)[C@@]16O[C@]2(O)C[C@@H](C[C@@]356)C4(C)C
InChIInChI=1S/C24H34O8/c1-11(25)30-16-15(28)19(5)8-7-14(27)23-17(31-12(2)26)20(6)22(29,32-23)10-13-9-21(19,23)24(16,20)18(13,3)4/h13-17,27-29H,7-10H2,1-6H3/t13-,14+,15+,16+,17?,19+,20+,21-,22-,23-,24+/m1/s1
InChIKeyDPOMLAXYSNBCCB-HIALQQFZSA-N
MW450.53 g/mol
LogP1.29
Rot. Bonds2

About [(1S,2R,3R,4R,7S,8R,10S,11R,13R,15S)-9-acetyloxy-3,7,11-trihydroxy-4,10,16,16-tetramethyl-17-oxahexacyclo[11.2.1.18,11.01,10.04,15.08,15]heptadecan-2-yl] acetate

[(1S,2R,3R,4R,7S,8R,10S,11R,13R,15S)-9-acetyloxy-3,7,11-trihydroxy-4,10,16,16-tetramethyl-17-oxahexacyclo[11.2.1.18,11.01,10.04,15.08,15]heptadecan-2-yl] acetate (PubChem CID 101346114) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is [(1S,2R,3R,4R,7S,8R,10S,11R,13R,15S)-9-acetyloxy-3,7,11-trihydroxy-4,10,16,16-tetramethyl-17-oxahexacyclo[11.2.1.18,11.01,10.04,15.08,15]heptadecan-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,4R,7S,8R,10S,11R,13R,15S)-9-acetyloxy-3,7,11-trihydroxy-4,10,16,16-tetramethyl-17-oxahexacyclo[11.2.1.18,11.01,10.04,15.08,15]heptadecan-2-yl] acetate
PubChem CID101346114
Molecular FormulaC24H34O8
Molecular Weight450.53 g/mol
Exact Mass450.23
IUPAC Name[(1S,2R,3R,4R,7S,8R,10S,11R,13R,15S)-9-acetyloxy-3,7,11-trihydroxy-4,10,16,16-tetramethyl-17-oxahexacyclo[11.2.1.18,11.01,10.04,15.08,15]heptadecan-2-yl] acetate
SMILESCC(=O)OC1[C@]2(C)[C@@]34[C@@H](OC(C)=O)[C@H](O)[C@]5(C)CC[C@H](O)[C@@]16O[C@]2(O)C[C@@H](C[C@@]356)C4(C)C
InChIInChI=1S/C24H34O8/c1-11(25)30-16-15(28)19(5)8-7-14(27)23-17(31-12(2)26)20(6)22(29,32-23)10-13-9-21(19,23)24(16,20)18(13,3)4/h13-17,27-29H,7-10H2,1-6H3/t13-,14+,15+,16+,17?,19+,20+,21-,22-,23-,24+/m1/s1
InChIKeyDPOMLAXYSNBCCB-HIALQQFZSA-N
XLogP1.29
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1S,2R,3R,4R,7S,8R,10S,11R,13R,15S)-9-acetyloxy-3,7,11-trihydroxy-4,10,16,16-tetramethyl-17-oxahexacyclo[11.2.1.18,11.01,10.04,15.08,15]heptadecan-2-yl] acetate with MolForge

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Related Compounds

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(1,3-dihydroxy-2,2-dimethylcyclopentyl)methyl acetate
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[(2S,4aR,8R,8aR)-8,8a-dihydroxy-4a,5,6-trimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate
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[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
[(4aR,5S,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,3,4a,7,7,10a-hexamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
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[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,7S,8R,10S,11R,13R,15S)-9-acetyloxy-3,7,11-trihydroxy-4,10,16,16-tetramethyl-17-oxahexacyclo[11.2.1.18,11.01,10.04,15.08,15]heptadecan-2-yl] acetate?
The IUPAC name of [(1S,2R,3R,4R,7S,8R,10S,11R,13R,15S)-9-acetyloxy-3,7,11-trihydroxy-4,10,16,16-tetramethyl-17-oxahexacyclo[11.2.1.18,11.01,10.04,15.08,15]heptadecan-2-yl] acetate (CID 101346114) is [(1S,2R,3R,4R,7S,8R,10S,11R,13R,15S)-9-acetyloxy-3,7,11-trihydroxy-4,10,16,16-tetramethyl-17-oxahexacyclo[11.2.1.18,11.01,10.04,15.08,15]heptadecan-2-yl] acetate.
What is the SMILES notation for [(1S,2R,3R,4R,7S,8R,10S,11R,13R,15S)-9-acetyloxy-3,7,11-trihydroxy-4,10,16,16-tetramethyl-17-oxahexacyclo[11.2.1.18,11.01,10.04,15.08,15]heptadecan-2-yl] acetate?
The canonical SMILES for [(1S,2R,3R,4R,7S,8R,10S,11R,13R,15S)-9-acetyloxy-3,7,11-trihydroxy-4,10,16,16-tetramethyl-17-oxahexacyclo[11.2.1.18,11.01,10.04,15.08,15]heptadecan-2-yl] acetate is CC(=O)OC1[C@]2(C)[C@@]34[C@@H](OC(C)=O)[C@H](O)[C@]5(C)CC[C@H](O)[C@@]16O[C@]2(O)C[C@@H](C[C@@]356)C4(C)C.
What is the InChIKey of [(1S,2R,3R,4R,7S,8R,10S,11R,13R,15S)-9-acetyloxy-3,7,11-trihydroxy-4,10,16,16-tetramethyl-17-oxahexacyclo[11.2.1.18,11.01,10.04,15.08,15]heptadecan-2-yl] acetate?
The InChIKey is DPOMLAXYSNBCCB-HIALQQFZSA-N. The full InChI is InChI=1S/C24H34O8/c1-11(25)30-16-15(28)19(5)8-7-14(27)23-17(31-12(2)26)20(6)22(29,32-23)10-13-9-21(19,23)24(16,20)18(13,3)4/h13-17,27-29H,7-10H2,1-6H3/t13-,14+,15+,16+,17?,19+,20+,21-,22-,23-,24+/m1/s1.
What are the key properties of [(1S,2R,3R,4R,7S,8R,10S,11R,13R,15S)-9-acetyloxy-3,7,11-trihydroxy-4,10,16,16-tetramethyl-17-oxahexacyclo[11.2.1.18,11.01,10.04,15.08,15]heptadecan-2-yl] acetate?
[(1S,2R,3R,4R,7S,8R,10S,11R,13R,15S)-9-acetyloxy-3,7,11-trihydroxy-4,10,16,16-tetramethyl-17-oxahexacyclo[11.2.1.18,11.01,10.04,15.08,15]heptadecan-2-yl] acetate has a molecular weight of 450.53 g/mol, XLogP of 1.29, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,7S,8R,10S,11R,13R,15S)-9-acetyloxy-3,7,11-trihydroxy-4,10,16,16-tetramethyl-17-oxahexacyclo[11.2.1.18,11.01,10.04,15.08,15]heptadecan-2-yl] acetate is sourced from PubChem (CID 101346114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).