[(4S,5S,6R,9S,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylideneheptanoate

C30H42O7 — CID 71523420

IUPAC[(4S,5S,6R,9S,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylideneheptanoate
SMILESC=C(CCCCC)C(=O)O[C@H]1C(C)=CC23C(=O)[C@@H](C=C(COC(C)=O)[C@@H](O)[C@]12O)C1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C30H42O7/c1-8-9-10-11-16(2)27(34)37-26-17(3)14-29-18(4)12-22-23(28(22,6)7)21(25(29)33)13-20(15-36-19(5)31)24(32)30(26,29)35/h13-14,18,21-24,26,32,35H,2,8-12,15H2,1,3-7H3/t18-,21+,22-,23?,24-,26+,29?,30+/m1/s1
InChIKeyMMJFJZTWCUDGBJ-UBWMPHGQSA-N
MW514.66 g/mol
LogP4.07
Rot. Bonds8

About [(4S,5S,6R,9S,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylideneheptanoate

[(4S,5S,6R,9S,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylideneheptanoate (PubChem CID 71523420) has the molecular formula C30H42O7 and a molecular weight of 514.66 g/mol. Its IUPAC name is [(4S,5S,6R,9S,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylideneheptanoate.

Molecular Properties

Compound Name[(4S,5S,6R,9S,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylideneheptanoate
PubChem CID71523420
Molecular FormulaC30H42O7
Molecular Weight514.66 g/mol
Exact Mass514.29
IUPAC Name[(4S,5S,6R,9S,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylideneheptanoate
SMILESC=C(CCCCC)C(=O)O[C@H]1C(C)=CC23C(=O)[C@@H](C=C(COC(C)=O)[C@@H](O)[C@]12O)C1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C30H42O7/c1-8-9-10-11-16(2)27(34)37-26-17(3)14-29-18(4)12-22-23(28(22,6)7)21(25(29)33)13-20(15-36-19(5)31)24(32)30(26,29)35/h13-14,18,21-24,26,32,35H,2,8-12,15H2,1,3-7H3/t18-,21+,22-,23?,24-,26+,29?,30+/m1/s1
InChIKeyMMJFJZTWCUDGBJ-UBWMPHGQSA-N
XLogP4.07
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(4S,5S,6R,9S,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylideneheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R,9S,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylideneheptanoate?
The IUPAC name of [(4S,5S,6R,9S,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylideneheptanoate (CID 71523420) is [(4S,5S,6R,9S,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylideneheptanoate.
What is the SMILES notation for [(4S,5S,6R,9S,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylideneheptanoate?
The canonical SMILES for [(4S,5S,6R,9S,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylideneheptanoate is C=C(CCCCC)C(=O)O[C@H]1C(C)=CC23C(=O)[C@@H](C=C(COC(C)=O)[C@@H](O)[C@]12O)C1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of [(4S,5S,6R,9S,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylideneheptanoate?
The InChIKey is MMJFJZTWCUDGBJ-UBWMPHGQSA-N. The full InChI is InChI=1S/C30H42O7/c1-8-9-10-11-16(2)27(34)37-26-17(3)14-29-18(4)12-22-23(28(22,6)7)21(25(29)33)13-20(15-36-19(5)31)24(32)30(26,29)35/h13-14,18,21-24,26,32,35H,2,8-12,15H2,1,3-7H3/t18-,21+,22-,23?,24-,26+,29?,30+/m1/s1.
What are the key properties of [(4S,5S,6R,9S,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylideneheptanoate?
[(4S,5S,6R,9S,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylideneheptanoate has a molecular weight of 514.66 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R,9S,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-methylideneheptanoate is sourced from PubChem (CID 71523420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).