4-acetyl-5,10,16-trihydroxy-12,12-dimethyl-6-propan-2-yl-17-oxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),4,6-trien-3-one

C23H30O6 — CID 73240473

IUPAC4-acetyl-5,10,16-trihydroxy-12,12-dimethyl-6-propan-2-yl-17-oxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),4,6-trien-3-one
SMILESCC(=O)c1c(O)c(C(C)C)cc2c(c1=O)C13CCCC(C)(C)C1C(O)C2OC3O
InChIInChI=1S/C23H30O6/c1-10(2)12-9-13-15(17(26)14(11(3)24)16(12)25)23-8-6-7-22(4,5)20(23)18(27)19(13)29-21(23)28/h9-10,18-21,25,27-28H,6-8H2,1-5H3
InChIKeyJBKKPDPDDVIENY-UHFFFAOYSA-N
MW402.49 g/mol
LogP2.91
Rot. Bonds2

About 4-acetyl-5,10,16-trihydroxy-12,12-dimethyl-6-propan-2-yl-17-oxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),4,6-trien-3-one

4-acetyl-5,10,16-trihydroxy-12,12-dimethyl-6-propan-2-yl-17-oxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),4,6-trien-3-one (PubChem CID 73240473) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is 4-acetyl-5,10,16-trihydroxy-12,12-dimethyl-6-propan-2-yl-17-oxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),4,6-trien-3-one.

Molecular Properties

Compound Name4-acetyl-5,10,16-trihydroxy-12,12-dimethyl-6-propan-2-yl-17-oxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),4,6-trien-3-one
PubChem CID73240473
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name4-acetyl-5,10,16-trihydroxy-12,12-dimethyl-6-propan-2-yl-17-oxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),4,6-trien-3-one
SMILESCC(=O)c1c(O)c(C(C)C)cc2c(c1=O)C13CCCC(C)(C)C1C(O)C2OC3O
InChIInChI=1S/C23H30O6/c1-10(2)12-9-13-15(17(26)14(11(3)24)16(12)25)23-8-6-7-22(4,5)20(23)18(27)19(13)29-21(23)28/h9-10,18-21,25,27-28H,6-8H2,1-5H3
InChIKeyJBKKPDPDDVIENY-UHFFFAOYSA-N
XLogP2.91
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-acetyl-5,10,16-trihydroxy-12,12-dimethyl-6-propan-2-yl-17-oxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),4,6-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5,10,16-trihydroxy-12,12-dimethyl-6-propan-2-yl-17-oxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),4,6-trien-3-one?
The IUPAC name of 4-acetyl-5,10,16-trihydroxy-12,12-dimethyl-6-propan-2-yl-17-oxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),4,6-trien-3-one (CID 73240473) is 4-acetyl-5,10,16-trihydroxy-12,12-dimethyl-6-propan-2-yl-17-oxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),4,6-trien-3-one.
What is the SMILES notation for 4-acetyl-5,10,16-trihydroxy-12,12-dimethyl-6-propan-2-yl-17-oxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),4,6-trien-3-one?
The canonical SMILES for 4-acetyl-5,10,16-trihydroxy-12,12-dimethyl-6-propan-2-yl-17-oxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),4,6-trien-3-one is CC(=O)c1c(O)c(C(C)C)cc2c(c1=O)C13CCCC(C)(C)C1C(O)C2OC3O.
What is the InChIKey of 4-acetyl-5,10,16-trihydroxy-12,12-dimethyl-6-propan-2-yl-17-oxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),4,6-trien-3-one?
The InChIKey is JBKKPDPDDVIENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O6/c1-10(2)12-9-13-15(17(26)14(11(3)24)16(12)25)23-8-6-7-22(4,5)20(23)18(27)19(13)29-21(23)28/h9-10,18-21,25,27-28H,6-8H2,1-5H3.
What are the key properties of 4-acetyl-5,10,16-trihydroxy-12,12-dimethyl-6-propan-2-yl-17-oxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),4,6-trien-3-one?
4-acetyl-5,10,16-trihydroxy-12,12-dimethyl-6-propan-2-yl-17-oxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),4,6-trien-3-one has a molecular weight of 402.49 g/mol, XLogP of 2.91, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5,10,16-trihydroxy-12,12-dimethyl-6-propan-2-yl-17-oxatetracyclo[7.6.2.01,11.02,8]heptadeca-2(8),4,6-trien-3-one is sourced from PubChem (CID 73240473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).