[(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate

C32H44O13 — CID 11365691

IUPAC[(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@@H]1O
InChIInChI=1S/C32H44O13/c1-9-10-11-12-22(36)44-24-16(2)15-21-32(31(8,45-32)28(38)43-21)27(42-19(5)35)25-29(6,26(23(24)37)41-18(4)34)14-13-20(30(25,7)39)40-17(3)33/h13-15,20-21,23-27,37,39H,9-12H2,1-8H3/b16-15-/t20-,21+,23-,24+,25-,26+,27-,29+,30-,31+,32+/m1/s1
InChIKeySRFQLYARLWUPDM-PCFBETDISA-N
MW636.69 g/mol
LogP1.99
Rot. Bonds8

About [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate

[(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate (PubChem CID 11365691) has the molecular formula C32H44O13 and a molecular weight of 636.69 g/mol. Its IUPAC name is [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate
PubChem CID11365691
Molecular FormulaC32H44O13
Molecular Weight636.69 g/mol
Exact Mass636.28
IUPAC Name[(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate
SMILESCCCCCC(=O)O[C@H]1/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@@H]1O
InChIInChI=1S/C32H44O13/c1-9-10-11-12-22(36)44-24-16(2)15-21-32(31(8,45-32)28(38)43-21)27(42-19(5)35)25-29(6,26(23(24)37)41-18(4)34)14-13-20(30(25,7)39)40-17(3)33/h13-15,20-21,23-27,37,39H,9-12H2,1-8H3/b16-15-/t20-,21+,23-,24+,25-,26+,27-,29+,30-,31+,32+/m1/s1
InChIKeySRFQLYARLWUPDM-PCFBETDISA-N
XLogP1.99
TPSA184.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.69
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate?
The IUPAC name of [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate (CID 11365691) is [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate.
What is the SMILES notation for [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate?
The canonical SMILES for [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate is CCCCCC(=O)O[C@H]1/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](OC(C)=O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate?
The InChIKey is SRFQLYARLWUPDM-PCFBETDISA-N. The full InChI is InChI=1S/C32H44O13/c1-9-10-11-12-22(36)44-24-16(2)15-21-32(31(8,45-32)28(38)43-21)27(42-19(5)35)25-29(6,26(23(24)37)41-18(4)34)14-13-20(30(25,7)39)40-17(3)33/h13-15,20-21,23-27,37,39H,9-12H2,1-8H3/b16-15-/t20-,21+,23-,24+,25-,26+,27-,29+,30-,31+,32+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate?
[(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate has a molecular weight of 636.69 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,5R,8S,9R,10R,11S,12Z,14S,17R)-2,5,9-triacetyloxy-4,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate is sourced from PubChem (CID 11365691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).