[(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

C53H82O15 — CID 160815181

IUPAC[(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
SMILESCC(=O)O[C@H]1C[C@@]2(O)[C@@H](C)[C@@H]3[C@]4(C)CO[C@@H]4C[C@H](C)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C.CC(=O)O[C@H]1C[C@@]2(O)[C@@H](C)[C@@H]3[C@]4(C)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIInChI=1S/C27H42O7.C26H40O8/c1-13-10-19-25(8,12-32-19)22-15(3)27(31)11-18(33-16(4)28)14(2)20(24(27,6)7)21(34-17(5)29)23(30)26(13,22)9;1-12-16(33-14(3)27)10-26(31)13(2)21-24(7)11-32-18(24)9-17(29)25(21,8)22(30)20(34-15(4)28)19(12)23(26,5)6/h13,15,18-19,21-23,30-31H,10-12H2,1-9H3;13,16-18,20-22,29-31H,9-11H2,1-8H3/t13-,15-,18-,19+,21+,22+,23-,25+,26+,27+;13-,16-,17-,18+,20+,21+,22-,24+,25+,26+/m00/s1
InChIKeySEURUAUTMVVPLD-VXOIXVGOSA-N
MW959.22 g/mol
LogP5.54
Rot. Bonds4

About [(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

[(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 (PubChem CID 160815181) has the molecular formula C53H82O15 and a molecular weight of 959.22 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID160815181
Molecular FormulaC53H82O15
Molecular Weight959.22 g/mol
Exact Mass958.57
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C[C@@]2(O)[C@@H](C)[C@@H]3[C@]4(C)CO[C@@H]4C[C@H](C)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C.CC(=O)O[C@H]1C[C@@]2(O)[C@@H](C)[C@@H]3[C@]4(C)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIInChI=1S/C27H42O7.C26H40O8/c1-13-10-19-25(8,12-32-19)22-15(3)27(31)11-18(33-16(4)28)14(2)20(24(27,6)7)21(34-17(5)29)23(30)26(13,22)9;1-12-16(33-14(3)27)10-26(31)13(2)21-24(7)11-32-18(24)9-17(29)25(21,8)22(30)20(34-15(4)28)19(12)23(26,5)6/h13,15,18-19,21-23,30-31H,10-12H2,1-9H3;13,16-18,20-22,29-31H,9-11H2,1-8H3/t13-,15-,18-,19+,21+,22+,23-,25+,26+,27+;13-,16-,17-,18+,20+,21+,22-,24+,25+,26+/m00/s1
InChIKeySEURUAUTMVVPLD-VXOIXVGOSA-N
XLogP5.54
TPSA224.81 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.22
LogP ≤ 55.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,10R,12R,15S)-12-acetyloxy-1-hydroxy-2,4,9,10,14,17,17-heptamethyl-11-oxo-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;(1R,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12,15-tetrahydroxy-2,4,10,14,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 157183708
[(1R,2R,4R,7R,9S,10R,11R,12R,15S)-1,11,15-trihydroxy-4,9,10,14,17,17-hexamethyl-2-phenyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate
CID 58308512
(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
[(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
sodium;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-12-acetyloxy-1,9,11-trihydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanolate;[(1S,2S,3R,4R,7R,9S,10S,11R,12R,15S)-1,9,11,12-tetrahydroxy-4,10,14,15,17,17-hexamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 162126650
CID 58856663
CID 58856663
[(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
[(4S,10R)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,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 160943309
actinium;[(1S,2S,4S,7R,9S,10R,11S,12R,15S)-1,4,11,12-tetrahydroxy-9,10,14,17,17-pentamethyl-15-(tritiomethylsulfanyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
CID 59040343
(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
[(9S,10R)-4-acetyloxy-1,11-dihydroxy-12,15-dimethoxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59933215

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C[C@@]2(O)[C@@H](C)[C@@H]3[C@]4(C)CO[C@@H]4C[C@H](C)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C.CC(=O)O[C@H]1C[C@@]2(O)[C@@H](C)[C@@H]3[C@]4(C)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C.
What is the InChIKey of [(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?
The InChIKey is SEURUAUTMVVPLD-VXOIXVGOSA-N. The full InChI is InChI=1S/C27H42O7.C26H40O8/c1-13-10-19-25(8,12-32-19)22-15(3)27(31)11-18(33-16(4)28)14(2)20(24(27,6)7)21(34-17(5)29)23(30)26(13,22)9;1-12-16(33-14(3)27)10-26(31)13(2)21-24(7)11-32-18(24)9-17(29)25(21,8)22(30)20(34-15(4)28)19(12)23(26,5)6/h13,15,18-19,21-23,30-31H,10-12H2,1-9H3;13,16-18,20-22,29-31H,9-11H2,1-8H3/t13-,15-,18-,19+,21+,22+,23-,25+,26+,27+;13-,16-,17-,18+,20+,21+,22-,24+,25+,26+/m00/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 959.22 g/mol, XLogP of 5.54, 4 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 160815181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).