[(1S,5R,11S,12R,14R,17R)-14-ethenyl-8,8,12,14,17-pentamethyl-3,16-dioxo-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadec-9-en-11-yl] acetate

C23H30O7 — CID 70419544

IUPAC[(1S,5R,11S,12R,14R,17R)-14-ethenyl-8,8,12,14,17-pentamethyl-3,16-dioxo-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadec-9-en-11-yl] acetate
SMILESC=C[C@@]1(C)CC(=O)[C@@]23OC(=O)O[C@@H]4CCC(C)(C)C(=C[C@H](OC(C)=O)[C@@]2(C)O1)[C@]43C
InChIInChI=1S/C23H30O7/c1-8-20(5)12-15(25)23-21(6)14(11-17(27-13(2)24)22(23,7)30-20)19(3,4)10-9-16(21)28-18(26)29-23/h8,11,16-17H,1,9-10,12H2,2-7H3/t16-,17+,20+,21-,22-,23+/m1/s1
InChIKeyGJPXIDFFJCBGOC-MXRGUQQCSA-N
MW418.49 g/mol
LogP3.65
Rot. Bonds2

About [(1S,5R,11S,12R,14R,17R)-14-ethenyl-8,8,12,14,17-pentamethyl-3,16-dioxo-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadec-9-en-11-yl] acetate

[(1S,5R,11S,12R,14R,17R)-14-ethenyl-8,8,12,14,17-pentamethyl-3,16-dioxo-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadec-9-en-11-yl] acetate (PubChem CID 70419544) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is [(1S,5R,11S,12R,14R,17R)-14-ethenyl-8,8,12,14,17-pentamethyl-3,16-dioxo-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadec-9-en-11-yl] acetate.

Molecular Properties

Compound Name[(1S,5R,11S,12R,14R,17R)-14-ethenyl-8,8,12,14,17-pentamethyl-3,16-dioxo-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadec-9-en-11-yl] acetate
PubChem CID70419544
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name[(1S,5R,11S,12R,14R,17R)-14-ethenyl-8,8,12,14,17-pentamethyl-3,16-dioxo-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadec-9-en-11-yl] acetate
SMILESC=C[C@@]1(C)CC(=O)[C@@]23OC(=O)O[C@@H]4CCC(C)(C)C(=C[C@H](OC(C)=O)[C@@]2(C)O1)[C@]43C
InChIInChI=1S/C23H30O7/c1-8-20(5)12-15(25)23-21(6)14(11-17(27-13(2)24)22(23,7)30-20)19(3,4)10-9-16(21)28-18(26)29-23/h8,11,16-17H,1,9-10,12H2,2-7H3/t16-,17+,20+,21-,22-,23+/m1/s1
InChIKeyGJPXIDFFJCBGOC-MXRGUQQCSA-N
XLogP3.65
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,5R,11S,12R,14R,17R)-14-ethenyl-8,8,12,14,17-pentamethyl-3,16-dioxo-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadec-9-en-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,11S,12R,14R,17R)-14-ethenyl-8,8,12,14,17-pentamethyl-3,16-dioxo-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadec-9-en-11-yl] acetate?
The IUPAC name of [(1S,5R,11S,12R,14R,17R)-14-ethenyl-8,8,12,14,17-pentamethyl-3,16-dioxo-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadec-9-en-11-yl] acetate (CID 70419544) is [(1S,5R,11S,12R,14R,17R)-14-ethenyl-8,8,12,14,17-pentamethyl-3,16-dioxo-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadec-9-en-11-yl] acetate.
What is the SMILES notation for [(1S,5R,11S,12R,14R,17R)-14-ethenyl-8,8,12,14,17-pentamethyl-3,16-dioxo-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadec-9-en-11-yl] acetate?
The canonical SMILES for [(1S,5R,11S,12R,14R,17R)-14-ethenyl-8,8,12,14,17-pentamethyl-3,16-dioxo-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadec-9-en-11-yl] acetate is C=C[C@@]1(C)CC(=O)[C@@]23OC(=O)O[C@@H]4CCC(C)(C)C(=C[C@H](OC(C)=O)[C@@]2(C)O1)[C@]43C.
What is the InChIKey of [(1S,5R,11S,12R,14R,17R)-14-ethenyl-8,8,12,14,17-pentamethyl-3,16-dioxo-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadec-9-en-11-yl] acetate?
The InChIKey is GJPXIDFFJCBGOC-MXRGUQQCSA-N. The full InChI is InChI=1S/C23H30O7/c1-8-20(5)12-15(25)23-21(6)14(11-17(27-13(2)24)22(23,7)30-20)19(3,4)10-9-16(21)28-18(26)29-23/h8,11,16-17H,1,9-10,12H2,2-7H3/t16-,17+,20+,21-,22-,23+/m1/s1.
What are the key properties of [(1S,5R,11S,12R,14R,17R)-14-ethenyl-8,8,12,14,17-pentamethyl-3,16-dioxo-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadec-9-en-11-yl] acetate?
[(1S,5R,11S,12R,14R,17R)-14-ethenyl-8,8,12,14,17-pentamethyl-3,16-dioxo-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadec-9-en-11-yl] acetate has a molecular weight of 418.49 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,11S,12R,14R,17R)-14-ethenyl-8,8,12,14,17-pentamethyl-3,16-dioxo-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadec-9-en-11-yl] acetate is sourced from PubChem (CID 70419544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).