[(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 2-hydroxypropanoate

C24H38O8 — CID 155519437

IUPAC[(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 2-hydroxypropanoate
SMILESC=C1[C@@H]2[C@@H](OC)[C@H](O)C(C)(C)[C@@]2(O)[C@H](O)C[C@]23C[C@@](C)(O)[C@H](CC[C@@H]12)[C@H]3OC(=O)C(C)O
InChIInChI=1S/C24H38O8/c1-11-13-7-8-14-19(32-20(28)12(2)25)23(13,10-22(14,5)29)9-15(26)24(30)16(11)17(31-6)18(27)21(24,3)4/h12-19,25-27,29-30H,1,7-10H2,2-6H3/t12?,13-,14+,15+,16+,17+,18-,19+,22+,23-,24+/m0/s1
InChIKeyMYGGTRVTBGZCFQ-BKSXGFNNSA-N
MW454.56 g/mol
LogP0.53
Rot. Bonds3

About [(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 2-hydroxypropanoate

[(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 2-hydroxypropanoate (PubChem CID 155519437) has the molecular formula C24H38O8 and a molecular weight of 454.56 g/mol. Its IUPAC name is [(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 2-hydroxypropanoate.

Molecular Properties

Compound Name[(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 2-hydroxypropanoate
PubChem CID155519437
Molecular FormulaC24H38O8
Molecular Weight454.56 g/mol
Exact Mass454.26
IUPAC Name[(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 2-hydroxypropanoate
SMILESC=C1[C@@H]2[C@@H](OC)[C@H](O)C(C)(C)[C@@]2(O)[C@H](O)C[C@]23C[C@@](C)(O)[C@H](CC[C@@H]12)[C@H]3OC(=O)C(C)O
InChIInChI=1S/C24H38O8/c1-11-13-7-8-14-19(32-20(28)12(2)25)23(13,10-22(14,5)29)9-15(26)24(30)16(11)17(31-6)18(27)21(24,3)4/h12-19,25-27,29-30H,1,7-10H2,2-6H3/t12?,13-,14+,15+,16+,17+,18-,19+,22+,23-,24+/m0/s1
InChIKeyMYGGTRVTBGZCFQ-BKSXGFNNSA-N
XLogP0.53
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 50.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 2-hydroxypropanoate with MolForge

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Related Compounds

[(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R,16R)-3,4,6,7,9,14-hexahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] (2S,3S)-3-hydroxy-2-methylbutanoate
CID 11547615
(3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl) 3-hydroxy-2-methylbutanoate
CID 74399786
(1S,3R,4R,6S,10R,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol
CID 12004579
[(4R,8S,9R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
CID 16758011
[(1S,3R,4R,6S,8S,10S,12R,13R,14R,16R)-3,4,6,12,14-pentahydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
CID 15559576
[(1S,3S,4R,6S,8S,10S,12R,13R,14R,16R)-3,4,6,12,14-pentahydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
CID 137078284
[(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] benzoate
CID 3069511
[(1R,3R,4S,6R,8S,9R,10R,11S,14S,15R,17S)-3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl] acetate
CID 154497357
[(1S,3R,4R,6R,7R,8R,13R,14R,16R)-4,6,14,16-tetrahydroxy-7-methoxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadec-9-enyl] acetate;hydrate
CID 139051644
(1S,3R,4R,6R,7R,8S,9R,10R,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,7,9,14,16-heptol
CID 23251839
(3R,4R,6S,8S,9R,10R,14R,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol
CID 131635673
(1S,3R,4R,6S,8S,9S,10R,13R,14R,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol
CID 10832965

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 2-hydroxypropanoate?
The IUPAC name of [(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 2-hydroxypropanoate (CID 155519437) is [(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 2-hydroxypropanoate.
What is the SMILES notation for [(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 2-hydroxypropanoate?
The canonical SMILES for [(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 2-hydroxypropanoate is C=C1[C@@H]2[C@@H](OC)[C@H](O)C(C)(C)[C@@]2(O)[C@H](O)C[C@]23C[C@@](C)(O)[C@H](CC[C@@H]12)[C@H]3OC(=O)C(C)O.
What is the InChIKey of [(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 2-hydroxypropanoate?
The InChIKey is MYGGTRVTBGZCFQ-BKSXGFNNSA-N. The full InChI is InChI=1S/C24H38O8/c1-11-13-7-8-14-19(32-20(28)12(2)25)23(13,10-22(14,5)29)9-15(26)24(30)16(11)17(31-6)18(27)21(24,3)4/h12-19,25-27,29-30H,1,7-10H2,2-6H3/t12?,13-,14+,15+,16+,17+,18-,19+,22+,23-,24+/m0/s1.
What are the key properties of [(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 2-hydroxypropanoate?
[(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 2-hydroxypropanoate has a molecular weight of 454.56 g/mol, XLogP of 0.53, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 2-hydroxypropanoate is sourced from PubChem (CID 155519437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).