[(1S,2S,9S,10S,15S)-15-acetyloxy-12-[2-[2-[2-[[(1S,2S,3R,9S,10S,15S)-15-acetyloxy-1,9-dihydroxy-2-[(S)-hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-4,13-dien-12-yl]oxy]-2-oxoethoxy]ethoxy]acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C64H78O22 — CID 148720428

IUPAC[(1S,2S,9S,10S,15S)-15-acetyloxy-12-[2-[2-[2-[[(1S,2S,3R,9S,10S,15S)-15-acetyloxy-1,9-dihydroxy-2-[(S)-hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-4,13-dien-12-yl]oxy]-2-oxoethoxy]ethoxy]acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3C4COC4C[C@H](O)[C@@]3(C)C(=O)C(OC(=O)COCCOCC(=O)OC3C(=O)[C@]4(C)[C@@H](O)CC5OC=C5[C@H]4[C@H](O[C@H](O)c4ccccc4)[C@]4(O)C[C@H](OC(C)=O)C(C)=C3C4(C)C)C(=C1C)C2(C)C
InChIInChI=1S/C64H78O22/c1-31-41(81-33(3)65)25-63(75)55(85-57(73)35-17-13-11-14-18-35)49-37-27-79-39(37)23-43(67)61(49,9)53(71)51(47(31)59(63,5)6)83-45(69)29-77-21-22-78-30-46(70)84-52-48-32(2)42(82-34(4)66)26-64(76,60(48,7)8)56(86-58(74)36-19-15-12-16-20-36)50-38-28-80-40(38)24-44(68)62(50,10)54(52)72/h11-20,27,38-44,49-52,55-57,67-68,73,75-76H,21-26,28-30H2,1-10H3/t38?,39?,40?,41-,42-,43-,44-,49-,50?,51?,52?,55-,56?,57-,61+,62+,63+,64+/m0/s1
InChIKeyNYZDJHHOAOQXLG-YFXSCNTFSA-N
MW1199.31 g/mol
LogP4.20
Rot. Bonds16

About [(1S,2S,9S,10S,15S)-15-acetyloxy-12-[2-[2-[2-[[(1S,2S,3R,9S,10S,15S)-15-acetyloxy-1,9-dihydroxy-2-[(S)-hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-4,13-dien-12-yl]oxy]-2-oxoethoxy]ethoxy]acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,9S,10S,15S)-15-acetyloxy-12-[2-[2-[2-[[(1S,2S,3R,9S,10S,15S)-15-acetyloxy-1,9-dihydroxy-2-[(S)-hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-4,13-dien-12-yl]oxy]-2-oxoethoxy]ethoxy]acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 148720428) has the molecular formula C64H78O22 and a molecular weight of 1199.31 g/mol. Its IUPAC name is [(1S,2S,9S,10S,15S)-15-acetyloxy-12-[2-[2-[2-[[(1S,2S,3R,9S,10S,15S)-15-acetyloxy-1,9-dihydroxy-2-[(S)-hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-4,13-dien-12-yl]oxy]-2-oxoethoxy]ethoxy]acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,9S,10S,15S)-15-acetyloxy-12-[2-[2-[2-[[(1S,2S,3R,9S,10S,15S)-15-acetyloxy-1,9-dihydroxy-2-[(S)-hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-4,13-dien-12-yl]oxy]-2-oxoethoxy]ethoxy]acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID148720428
Molecular FormulaC64H78O22
Molecular Weight1199.31 g/mol
Exact Mass1198.50
IUPAC Name[(1S,2S,9S,10S,15S)-15-acetyloxy-12-[2-[2-[2-[[(1S,2S,3R,9S,10S,15S)-15-acetyloxy-1,9-dihydroxy-2-[(S)-hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-4,13-dien-12-yl]oxy]-2-oxoethoxy]ethoxy]acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3C4COC4C[C@H](O)[C@@]3(C)C(=O)C(OC(=O)COCCOCC(=O)OC3C(=O)[C@]4(C)[C@@H](O)CC5OC=C5[C@H]4[C@H](O[C@H](O)c4ccccc4)[C@]4(O)C[C@H](OC(C)=O)C(C)=C3C4(C)C)C(=C1C)C2(C)C
InChIInChI=1S/C64H78O22/c1-31-41(81-33(3)65)25-63(75)55(85-57(73)35-17-13-11-14-18-35)49-37-27-79-39(37)23-43(67)61(49,9)53(71)51(47(31)59(63,5)6)83-45(69)29-77-21-22-78-30-46(70)84-52-48-32(2)42(82-34(4)66)26-64(76,60(48,7)8)56(86-58(74)36-19-15-12-16-20-36)50-38-28-80-40(38)24-44(68)62(50,10)54(52)72/h11-20,27,38-44,49-52,55-57,67-68,73,75-76H,21-26,28-30H2,1-10H3/t38?,39?,40?,41-,42-,43-,44-,49-,50?,51?,52?,55-,56?,57-,61+,62+,63+,64+/m0/s1
InChIKeyNYZDJHHOAOQXLG-YFXSCNTFSA-N
XLogP4.20
TPSA312.94 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001199.31
LogP ≤ 54.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,9S,10S,15S)-15-acetyloxy-12-[2-[2-[2-[[(1S,2S,3R,9S,10S,15S)-15-acetyloxy-1,9-dihydroxy-2-[(S)-hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-4,13-dien-12-yl]oxy]-2-oxoethoxy]ethoxy]acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10259721
[(1S,4R,7R,9S,10S,12R,15S)-12-fluorooxy-1,9-dihydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 144532166
[(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-12-oxo-16-(3-phenylpropanoyloxy)-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 134340535
[(2S,9S,12R,15S)-15-[(3S)-3-amino-2-[4-(4-methylpiperazin-1-yl)butanoyloxy]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 70950294
[(1S,2S,3R,5R,10S,11S,13R,16S)-5,13-diacetyloxy-1,10-dihydroxy-16-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-11,15,18,18-tetramethyl-12-oxo-7-oxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-2-yl] benzoate
CID 143634555
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(2-methoxyethoxy)acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-5,6-dioxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 121266373
acetic acid;[(2R,4S,7S,9R,10R)-12-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;benzamide;3-phenylpropanoic acid
CID 143670503
[(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 71267414
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(2-methoxyethoxy)acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate
CID 148568401
[(1S,4R,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 159461355
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(2-phenoxyacetyl)oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 15226811
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(2-docosoxy-2-oxoethoxy)acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 24863262

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,9S,10S,15S)-15-acetyloxy-12-[2-[2-[2-[[(1S,2S,3R,9S,10S,15S)-15-acetyloxy-1,9-dihydroxy-2-[(S)-hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-4,13-dien-12-yl]oxy]-2-oxoethoxy]ethoxy]acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,9S,10S,15S)-15-acetyloxy-12-[2-[2-[2-[[(1S,2S,3R,9S,10S,15S)-15-acetyloxy-1,9-dihydroxy-2-[(S)-hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-4,13-dien-12-yl]oxy]-2-oxoethoxy]ethoxy]acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 148720428) is [(1S,2S,9S,10S,15S)-15-acetyloxy-12-[2-[2-[2-[[(1S,2S,3R,9S,10S,15S)-15-acetyloxy-1,9-dihydroxy-2-[(S)-hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-4,13-dien-12-yl]oxy]-2-oxoethoxy]ethoxy]acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,9S,10S,15S)-15-acetyloxy-12-[2-[2-[2-[[(1S,2S,3R,9S,10S,15S)-15-acetyloxy-1,9-dihydroxy-2-[(S)-hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-4,13-dien-12-yl]oxy]-2-oxoethoxy]ethoxy]acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,9S,10S,15S)-15-acetyloxy-12-[2-[2-[2-[[(1S,2S,3R,9S,10S,15S)-15-acetyloxy-1,9-dihydroxy-2-[(S)-hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-4,13-dien-12-yl]oxy]-2-oxoethoxy]ethoxy]acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3C4COC4C[C@H](O)[C@@]3(C)C(=O)C(OC(=O)COCCOCC(=O)OC3C(=O)[C@]4(C)[C@@H](O)CC5OC=C5[C@H]4[C@H](O[C@H](O)c4ccccc4)[C@]4(O)C[C@H](OC(C)=O)C(C)=C3C4(C)C)C(=C1C)C2(C)C.
What is the InChIKey of [(1S,2S,9S,10S,15S)-15-acetyloxy-12-[2-[2-[2-[[(1S,2S,3R,9S,10S,15S)-15-acetyloxy-1,9-dihydroxy-2-[(S)-hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-4,13-dien-12-yl]oxy]-2-oxoethoxy]ethoxy]acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is NYZDJHHOAOQXLG-YFXSCNTFSA-N. The full InChI is InChI=1S/C64H78O22/c1-31-41(81-33(3)65)25-63(75)55(85-57(73)35-17-13-11-14-18-35)49-37-27-79-39(37)23-43(67)61(49,9)53(71)51(47(31)59(63,5)6)83-45(69)29-77-21-22-78-30-46(70)84-52-48-32(2)42(82-34(4)66)26-64(76,60(48,7)8)56(86-58(74)36-19-15-12-16-20-36)50-38-28-80-40(38)24-44(68)62(50,10)54(52)72/h11-20,27,38-44,49-52,55-57,67-68,73,75-76H,21-26,28-30H2,1-10H3/t38?,39?,40?,41-,42-,43-,44-,49-,50?,51?,52?,55-,56?,57-,61+,62+,63+,64+/m0/s1.
What are the key properties of [(1S,2S,9S,10S,15S)-15-acetyloxy-12-[2-[2-[2-[[(1S,2S,3R,9S,10S,15S)-15-acetyloxy-1,9-dihydroxy-2-[(S)-hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-4,13-dien-12-yl]oxy]-2-oxoethoxy]ethoxy]acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,2S,9S,10S,15S)-15-acetyloxy-12-[2-[2-[2-[[(1S,2S,3R,9S,10S,15S)-15-acetyloxy-1,9-dihydroxy-2-[(S)-hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-4,13-dien-12-yl]oxy]-2-oxoethoxy]ethoxy]acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 1199.31 g/mol, XLogP of 4.20, 16 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,9S,10S,15S)-15-acetyloxy-12-[2-[2-[2-[[(1S,2S,3R,9S,10S,15S)-15-acetyloxy-1,9-dihydroxy-2-[(S)-hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-4,13-dien-12-yl]oxy]-2-oxoethoxy]ethoxy]acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 148720428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).