[(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] tetradecanoate

C33H50O9 — CID 154585418

IUPAC[(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] tetradecanoate
SMILESC=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(C[C@H]([C@H](C)OC(=O)CCCCCCCCCCCCC)C(=O)O3)[C@]1(C)[C@@H]2O
InChIInChI=1S/C33H50O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-22(34)39-20(4)21-18-32(42-29(21)36)27-28(41-27)33(38)24-23(19(2)3)25(40-30(24)37)26(35)31(32,33)5/h20-21,23-28,35,38H,2,6-18H2,1,3-5H3/t20-,21+,23-,24+,25+,26+,27+,28-,31-,32+,33-/m0/s1
InChIKeyDKZOQKYOEKTNQN-HXEOHGHCSA-N
MW590.75 g/mol
LogP4.55
Rot. Bonds15

About [(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] tetradecanoate

[(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] tetradecanoate (PubChem CID 154585418) has the molecular formula C33H50O9 and a molecular weight of 590.75 g/mol. Its IUPAC name is [(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] tetradecanoate.

Molecular Properties

Compound Name[(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] tetradecanoate
PubChem CID154585418
Molecular FormulaC33H50O9
Molecular Weight590.75 g/mol
Exact Mass590.35
IUPAC Name[(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] tetradecanoate
SMILESC=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(C[C@H]([C@H](C)OC(=O)CCCCCCCCCCCCC)C(=O)O3)[C@]1(C)[C@@H]2O
InChIInChI=1S/C33H50O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-22(34)39-20(4)21-18-32(42-29(21)36)27-28(41-27)33(38)24-23(19(2)3)25(40-30(24)37)26(35)31(32,33)5/h20-21,23-28,35,38H,2,6-18H2,1,3-5H3/t20-,21+,23-,24+,25+,26+,27+,28-,31-,32+,33-/m0/s1
InChIKeyDKZOQKYOEKTNQN-HXEOHGHCSA-N
XLogP4.55
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.75
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] tetradecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] tetradecanoate?
The IUPAC name of [(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] tetradecanoate (CID 154585418) is [(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] tetradecanoate.
What is the SMILES notation for [(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] tetradecanoate?
The canonical SMILES for [(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] tetradecanoate is C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(C[C@H]([C@H](C)OC(=O)CCCCCCCCCCCCC)C(=O)O3)[C@]1(C)[C@@H]2O.
What is the InChIKey of [(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] tetradecanoate?
The InChIKey is DKZOQKYOEKTNQN-HXEOHGHCSA-N. The full InChI is InChI=1S/C33H50O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-22(34)39-20(4)21-18-32(42-29(21)36)27-28(41-27)33(38)24-23(19(2)3)25(40-30(24)37)26(35)31(32,33)5/h20-21,23-28,35,38H,2,6-18H2,1,3-5H3/t20-,21+,23-,24+,25+,26+,27+,28-,31-,32+,33-/m0/s1.
What are the key properties of [(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] tetradecanoate?
[(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] tetradecanoate has a molecular weight of 590.75 g/mol, XLogP of 4.55, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1S,2R,3S,3'R,5R,6S,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-2',11-dioxo-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-3'-yl]ethyl] tetradecanoate is sourced from PubChem (CID 154585418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).