[(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',5'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate

C30H42O13 — CID 5321763

IUPAC[(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',5'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(CO4)[C@@H](O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIInChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26(43-18(6)35)24-28(9,21(40-15(3)32)10-20(36)29(24)12-38-29)25(42-17(5)34)23(41-16(4)33)22(13)27(30,7)8/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21-,23+,24-,25-,26-,28+,29-,30+/m0/s1
InChIKeyKLIDFAOXPCGARX-IVYORAKTSA-N
MW610.65 g/mol
LogP1.29
Rot. Bonds5

About [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',5'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate

[(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',5'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate (PubChem CID 5321763) has the molecular formula C30H42O13 and a molecular weight of 610.65 g/mol. Its IUPAC name is [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',5'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate.

Molecular Properties

Compound Name[(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',5'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
PubChem CID5321763
Molecular FormulaC30H42O13
Molecular Weight610.65 g/mol
Exact Mass610.26
IUPAC Name[(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',5'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(CO4)[C@@H](O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIInChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26(43-18(6)35)24-28(9,21(40-15(3)32)10-20(36)29(24)12-38-29)25(42-17(5)34)23(41-16(4)33)22(13)27(30,7)8/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21-,23+,24-,25-,26-,28+,29-,30+/m0/s1
InChIKeyKLIDFAOXPCGARX-IVYORAKTSA-N
XLogP1.29
TPSA184.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.65
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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 [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',5'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate with MolForge

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Related Compounds

[(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-1',2',9',10',13'-pentaacetyloxy-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
CID 5319668
[(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',9',10'-tetraacetyloxy-1',13'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
CID 5321730
(2',13'-diacetyloxy-1',7',9',10'-tetrahydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl) acetate
CID 78385545
(2',9',10',13'-tetraacetyloxy-1',7'-dihydroxy-12',15',15'-trimethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl) acetate
CID 162930184
(4,7-diacetyloxy-2,8,10,13-tetrahydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-12-yl) acetate
CID 162989855
[(1R,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] hexanoate
CID 101277298
[(1S,2S,3S,4S,7R,9S,10S,11S,12R,15S)-4,9,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] hexanoate
CID 162862573
[(1S,3S,4S,7S,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163085700
[(10S)-4,12,15-triacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59953792
[(1R,2S,3S,4R,7R,9S,10R,11R,12R,15S)-12-acetyloxy-1,11-dihydroxy-2,4,9,10,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate;[(1R,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate
CID 160815181
[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,9,12,15-tetraacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9,12,15-tetraacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;hydrate
CID 159904876
[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-phosphanyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59070583

Frequently Asked Questions

What is the IUPAC name of [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',5'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate?
The IUPAC name of [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',5'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate (CID 5321763) is [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',5'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate.
What is the SMILES notation for [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',5'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate?
The canonical SMILES for [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',5'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate is CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(CO4)[C@@H](O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C.
What is the InChIKey of [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',5'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate?
The InChIKey is KLIDFAOXPCGARX-IVYORAKTSA-N. The full InChI is InChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26(43-18(6)35)24-28(9,21(40-15(3)32)10-20(36)29(24)12-38-29)25(42-17(5)34)23(41-16(4)33)22(13)27(30,7)8/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21-,23+,24-,25-,26-,28+,29-,30+/m0/s1.
What are the key properties of [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',5'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate?
[(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',5'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate has a molecular weight of 610.65 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',9',10',13'-tetraacetyloxy-1',5'-dihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate is sourced from PubChem (CID 5321763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).