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

C30H38O14 — CID 177469930

IUPAC[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10,11-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate
SMILESCC(=O)OC1/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23C(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]1OC(C)=O
InChIInChI=1S/C30H38O14/c1-13-12-20-30(29(9,44-30)26(36)43-20)25(42-18(6)35)23-27(7,11-10-19(28(23,8)37)38-14(2)31)24(41-17(5)34)22(40-16(4)33)21(13)39-15(3)32/h10-12,19-25,37H,1-9H3/b13-12-/t19-,20+,21?,22-,23-,24+,25?,27+,28-,29+,30+/m1/s1
InChIKeyPTIRHELEGDAWPU-XXZARAAOSA-N
MW622.62 g/mol
LogP1.00
Rot. Bonds5

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

[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10,11-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate (PubChem CID 177469930) has the molecular formula C30H38O14 and a molecular weight of 622.62 g/mol. Its IUPAC name is [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10,11-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10,11-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate
PubChem CID177469930
Molecular FormulaC30H38O14
Molecular Weight622.62 g/mol
Exact Mass622.23
IUPAC Name[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10,11-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate
SMILESCC(=O)OC1/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23C(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]1OC(C)=O
InChIInChI=1S/C30H38O14/c1-13-12-20-30(29(9,44-30)26(36)43-20)25(42-18(6)35)23-27(7,11-10-19(28(23,8)37)38-14(2)31)24(41-17(5)34)22(40-16(4)33)21(13)39-15(3)32/h10-12,19-25,37H,1-9H3/b13-12-/t19-,20+,21?,22-,23-,24+,25?,27+,28-,29+,30+/m1/s1
InChIKeyPTIRHELEGDAWPU-XXZARAAOSA-N
XLogP1.00
TPSA190.56 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.62
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10,11-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate with MolForge

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Related Compounds

(2,9,11-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-5-yl) acetate
CID 73086243
[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10-triacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate
CID 177414022
[(1S,2S,3S,4R,5R,8S,9R,10S,11S,12Z,14S,17R)-2,5-diacetyloxy-4,9,10-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate
CID 11421689
[(1R,2R,3R,4S,5S,8R,9R,11S,12E,14R,17S)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] acetate
CID 162864361
(2,5,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl) octanoate
CID 163103327
[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2-acetyloxy-4,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate
CID 177388714
(5,9-diacetyloxy-2,4-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl) propanoate
CID 163113099
[(1S,2S,3R,4R,5R,8S,9S,11R,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] butanoate
CID 163191648
(2,7-diacetyloxy-4,5,11-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl) acetate
CID 74323417
[(1S,2R,3S,4S,7S,8Z,11R,12R,13S,16R,17S)-2,12,16-triacetyloxy-3,4,17-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-11-yl] acetate
CID 10769589
[(1S,2S,3R,5R,8S,9Z,11R,13S,14R,15S,17S,19R)-2,13,15-triacetyloxy-5,10,14,19-tetramethyl-6-oxo-4,7,18-trioxapentacyclo[12.5.0.03,5.03,8.017,19]nonadec-9-en-11-yl] acetate
CID 44575448
(2,7,9-triacetyloxy-11-butanoyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-10-yl) butanoate
CID 73059424

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10,11-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate?
The IUPAC name of [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10,11-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate (CID 177469930) is [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10,11-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate.
What is the SMILES notation for [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10,11-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate?
The canonical SMILES for [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10,11-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate is CC(=O)OC1/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@]23C(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]1OC(C)=O.
What is the InChIKey of [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10,11-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate?
The InChIKey is PTIRHELEGDAWPU-XXZARAAOSA-N. The full InChI is InChI=1S/C30H38O14/c1-13-12-20-30(29(9,44-30)26(36)43-20)25(42-18(6)35)23-27(7,11-10-19(28(23,8)37)38-14(2)31)24(41-17(5)34)22(40-16(4)33)21(13)39-15(3)32/h10-12,19-25,37H,1-9H3/b13-12-/t19-,20+,21?,22-,23-,24+,25?,27+,28-,29+,30+/m1/s1.
What are the key properties of [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10,11-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate?
[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10,11-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate has a molecular weight of 622.62 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2,9,10,11-tetraacetyloxy-4-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-5-yl] acetate is sourced from PubChem (CID 177469930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).