[(13S,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate

C32H42O6 — CID 11577263

IUPAC[(13S,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate
SMILESCC(=O)O[C@H]1CC2=C(CCC3C(=C2)C=CC(=O)OC3(C)C)[C@]2(C)CCC([C@H](C)C3CC=C(C)C(=O)O3)[C@@]12C
InChIInChI=1S/C32H42O6/c1-18-8-12-26(37-29(18)35)19(2)23-14-15-31(6)25-11-10-24-21(9-13-28(34)38-30(24,4)5)16-22(25)17-27(32(23,31)7)36-20(3)33/h8-9,13,16,19,23-24,26-27H,10-12,14-15,17H2,1-7H3/t19-,23?,24?,26?,27-,31-,32-/m0/s1
InChIKeyCQMNBAQXESFULW-CQOSOHBISA-N
MW522.68 g/mol
LogP6.17
Rot. Bonds3

About [(13S,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate

[(13S,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate (PubChem CID 11577263) has the molecular formula C32H42O6 and a molecular weight of 522.68 g/mol. Its IUPAC name is [(13S,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate.

Molecular Properties

Compound Name[(13S,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate
PubChem CID11577263
Molecular FormulaC32H42O6
Molecular Weight522.68 g/mol
Exact Mass522.30
IUPAC Name[(13S,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate
SMILESCC(=O)O[C@H]1CC2=C(CCC3C(=C2)C=CC(=O)OC3(C)C)[C@]2(C)CCC([C@H](C)C3CC=C(C)C(=O)O3)[C@@]12C
InChIInChI=1S/C32H42O6/c1-18-8-12-26(37-29(18)35)19(2)23-14-15-31(6)25-11-10-24-21(9-13-28(34)38-30(24,4)5)16-22(25)17-27(32(23,31)7)36-20(3)33/h8-9,13,16,19,23-24,26-27H,10-12,14-15,17H2,1-7H3/t19-,23?,24?,26?,27-,31-,32-/m0/s1
InChIKeyCQMNBAQXESFULW-CQOSOHBISA-N
XLogP6.17
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(13S,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(13S,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate?
The IUPAC name of [(13S,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate (CID 11577263) is [(13S,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate.
What is the SMILES notation for [(13S,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate?
The canonical SMILES for [(13S,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate is CC(=O)O[C@H]1CC2=C(CCC3C(=C2)C=CC(=O)OC3(C)C)[C@]2(C)CCC([C@H](C)C3CC=C(C)C(=O)O3)[C@@]12C.
What is the InChIKey of [(13S,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate?
The InChIKey is CQMNBAQXESFULW-CQOSOHBISA-N. The full InChI is InChI=1S/C32H42O6/c1-18-8-12-26(37-29(18)35)19(2)23-14-15-31(6)25-11-10-24-21(9-13-28(34)38-30(24,4)5)16-22(25)17-27(32(23,31)7)36-20(3)33/h8-9,13,16,19,23-24,26-27H,10-12,14-15,17H2,1-7H3/t19-,23?,24?,26?,27-,31-,32-/m0/s1.
What are the key properties of [(13S,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate?
[(13S,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate has a molecular weight of 522.68 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,17R,18S)-8,8,13,17-tetramethyl-16-[(1S)-1-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-18-yl] acetate is sourced from PubChem (CID 11577263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).