[(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

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 CID: 155519437
• Molecular Formula: C₂₄H₃₈O₈
• Molecular Weight: 454.56 g/mol
• Exact Mass: 454.26
• 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
• SMILES: 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
• InChI: 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
• InChIKey: MYGGTRVTBGZCFQ-BKSXGFNNSA-N
• XLogP: 0.53
• TPSA: 136.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.56
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 155519437 — identifiers, structure, computed properties (public domain)

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