4-[3-[(1S,2R)-1-acetamido-3-[[(1S,2S,4R,9S,12R,15S)-2-benzoyloxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-1-hydroxy-3-oxopropyl]-4-(2-carboxy-1-hydroxyethyl)-3,5-dihydroxyheptanedioic acid

C52H65NO22 — CID 58390653

IUPAC4-[3-[(1S,2R)-1-acetamido-3-[[(1S,2S,4R,9S,12R,15S)-2-benzoyloxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-1-hydroxy-3-oxopropyl]-4-(2-carboxy-1-hydroxyethyl)-3,5-dihydroxyheptanedioic acid
SMILESCC(=O)N[C@@H](c1ccccc1)[C@@H](OC(=O)CC(O)C(C(O)CC(=O)O)(C(O)CC(=O)O)C(O)CC(=O)O)C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3C(C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)CC1OC[C@]13C
InChIInChI=1S/C52H65NO22/c1-24-28(22-51(71)45(75-46(69)27-15-11-8-12-16-27)43-49(5)23-72-34(49)17-29(55)50(43,6)44(68)41(67)39(24)48(51,3)4)73-47(70)42(40(53-25(2)54)26-13-9-7-10-14-26)74-38(66)21-33(59)52(30(56)18-35(60)61,31(57)19-36(62)63)32(58)20-37(64)65/h7-16,28-34,40-43,45,55-59,67,71H,17-23H2,1-6H3,(H,53,54)(H,60,61)(H,62,63)(H,64,65)/t28-,29-,30?,31?,32?,33?,34?,40-,41+,42+,43?,45?,49+,50?,51+,52?/m0/s1
InChIKeyVVWGHEWGOPECEN-DSNGAGJWSA-N
MW1056.08 g/mol
LogP0.37
Rot. Bonds20

About 4-[3-[(1S,2R)-1-acetamido-3-[[(1S,2S,4R,9S,12R,15S)-2-benzoyloxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-1-hydroxy-3-oxopropyl]-4-(2-carboxy-1-hydroxyethyl)-3,5-dihydroxyheptanedioic acid

4-[3-[(1S,2R)-1-acetamido-3-[[(1S,2S,4R,9S,12R,15S)-2-benzoyloxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-1-hydroxy-3-oxopropyl]-4-(2-carboxy-1-hydroxyethyl)-3,5-dihydroxyheptanedioic acid (PubChem CID 58390653) has the molecular formula C52H65NO22 and a molecular weight of 1056.08 g/mol. Its IUPAC name is 4-[3-[(1S,2R)-1-acetamido-3-[[(1S,2S,4R,9S,12R,15S)-2-benzoyloxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-1-hydroxy-3-oxopropyl]-4-(2-carboxy-1-hydroxyethyl)-3,5-dihydroxyheptanedioic acid.

Molecular Properties

Compound Name4-[3-[(1S,2R)-1-acetamido-3-[[(1S,2S,4R,9S,12R,15S)-2-benzoyloxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-1-hydroxy-3-oxopropyl]-4-(2-carboxy-1-hydroxyethyl)-3,5-dihydroxyheptanedioic acid
PubChem CID58390653
Molecular FormulaC52H65NO22
Molecular Weight1056.08 g/mol
Exact Mass1055.40
IUPAC Name4-[3-[(1S,2R)-1-acetamido-3-[[(1S,2S,4R,9S,12R,15S)-2-benzoyloxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-1-hydroxy-3-oxopropyl]-4-(2-carboxy-1-hydroxyethyl)-3,5-dihydroxyheptanedioic acid
SMILESCC(=O)N[C@@H](c1ccccc1)[C@@H](OC(=O)CC(O)C(C(O)CC(=O)O)(C(O)CC(=O)O)C(O)CC(=O)O)C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3C(C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)CC1OC[C@]13C
InChIInChI=1S/C52H65NO22/c1-24-28(22-51(71)45(75-46(69)27-15-11-8-12-16-27)43-49(5)23-72-34(49)17-29(55)50(43,6)44(68)41(67)39(24)48(51,3)4)73-47(70)42(40(53-25(2)54)26-13-9-7-10-14-26)74-38(66)21-33(59)52(30(56)18-35(60)61,31(57)19-36(62)63)32(58)20-37(64)65/h7-16,28-34,40-43,45,55-59,67,71H,17-23H2,1-6H3,(H,53,54)(H,60,61)(H,62,63)(H,64,65)/t28-,29-,30?,31?,32?,33?,34?,40-,41+,42+,43?,45?,49+,50?,51+,52?/m0/s1
InChIKeyVVWGHEWGOPECEN-DSNGAGJWSA-N
XLogP0.37
TPSA387.81 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.08
LogP ≤ 50.37
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-[3-[(1S,2R)-1-acetamido-3-[[(1S,2S,4R,9S,12R,15S)-2-benzoyloxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-1-hydroxy-3-oxopropyl]-4-(2-carboxy-1-hydroxyethyl)-3,5-dihydroxyheptanedioic acid with MolForge

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Related Compounds

[(1S,2S,4R,9S,10S,12R,15S)-15-[(2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 89458431
[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 71052613
[3-[(2R)-1-benzamido-3-[[(1S,2S,4R,9S,10S,12R,15S)-2-benzoyloxy-1,9-dihydroxy-4,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-3-oxopropyl]azanium;bis(carbon dioxide);formate
CID 159707917
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxohexanoyloxy)-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157430994
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 157298424
[(1S,2R,4R,7R,9S,10S,12R,15R)-4-acetyloxy-15-[(2S,3S)-2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 140512016
(2S)-4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-2-hydroxy-4-oxobutanoate
CID 59205509
[(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,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nonanoyloxy-3-phenylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 161248148
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[2-[(2S)-2-aminopropanoyl]oxyacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-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 11804160
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(3-aminopropanoyloxy)-3-benzamido-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 14060335
[(4S,10S)-15-[3-acetamido-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium
CID 161458171

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1S,2R)-1-acetamido-3-[[(1S,2S,4R,9S,12R,15S)-2-benzoyloxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-1-hydroxy-3-oxopropyl]-4-(2-carboxy-1-hydroxyethyl)-3,5-dihydroxyheptanedioic acid?
The IUPAC name of 4-[3-[(1S,2R)-1-acetamido-3-[[(1S,2S,4R,9S,12R,15S)-2-benzoyloxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-1-hydroxy-3-oxopropyl]-4-(2-carboxy-1-hydroxyethyl)-3,5-dihydroxyheptanedioic acid (CID 58390653) is 4-[3-[(1S,2R)-1-acetamido-3-[[(1S,2S,4R,9S,12R,15S)-2-benzoyloxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-1-hydroxy-3-oxopropyl]-4-(2-carboxy-1-hydroxyethyl)-3,5-dihydroxyheptanedioic acid.
What is the SMILES notation for 4-[3-[(1S,2R)-1-acetamido-3-[[(1S,2S,4R,9S,12R,15S)-2-benzoyloxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-1-hydroxy-3-oxopropyl]-4-(2-carboxy-1-hydroxyethyl)-3,5-dihydroxyheptanedioic acid?
The canonical SMILES for 4-[3-[(1S,2R)-1-acetamido-3-[[(1S,2S,4R,9S,12R,15S)-2-benzoyloxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-1-hydroxy-3-oxopropyl]-4-(2-carboxy-1-hydroxyethyl)-3,5-dihydroxyheptanedioic acid is CC(=O)N[C@@H](c1ccccc1)[C@@H](OC(=O)CC(O)C(C(O)CC(=O)O)(C(O)CC(=O)O)C(O)CC(=O)O)C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3C(C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)CC1OC[C@]13C.
What is the InChIKey of 4-[3-[(1S,2R)-1-acetamido-3-[[(1S,2S,4R,9S,12R,15S)-2-benzoyloxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-1-hydroxy-3-oxopropyl]-4-(2-carboxy-1-hydroxyethyl)-3,5-dihydroxyheptanedioic acid?
The InChIKey is VVWGHEWGOPECEN-DSNGAGJWSA-N. The full InChI is InChI=1S/C52H65NO22/c1-24-28(22-51(71)45(75-46(69)27-15-11-8-12-16-27)43-49(5)23-72-34(49)17-29(55)50(43,6)44(68)41(67)39(24)48(51,3)4)73-47(70)42(40(53-25(2)54)26-13-9-7-10-14-26)74-38(66)21-33(59)52(30(56)18-35(60)61,31(57)19-36(62)63)32(58)20-37(64)65/h7-16,28-34,40-43,45,55-59,67,71H,17-23H2,1-6H3,(H,53,54)(H,60,61)(H,62,63)(H,64,65)/t28-,29-,30?,31?,32?,33?,34?,40-,41+,42+,43?,45?,49+,50?,51+,52?/m0/s1.
What are the key properties of 4-[3-[(1S,2R)-1-acetamido-3-[[(1S,2S,4R,9S,12R,15S)-2-benzoyloxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-1-hydroxy-3-oxopropyl]-4-(2-carboxy-1-hydroxyethyl)-3,5-dihydroxyheptanedioic acid?
4-[3-[(1S,2R)-1-acetamido-3-[[(1S,2S,4R,9S,12R,15S)-2-benzoyloxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-1-hydroxy-3-oxopropyl]-4-(2-carboxy-1-hydroxyethyl)-3,5-dihydroxyheptanedioic acid has a molecular weight of 1056.08 g/mol, XLogP of 0.37, 20 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1S,2R)-1-acetamido-3-[[(1S,2S,4R,9S,12R,15S)-2-benzoyloxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-1-hydroxy-3-oxopropyl]-4-(2-carboxy-1-hydroxyethyl)-3,5-dihydroxyheptanedioic acid is sourced from PubChem (CID 58390653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).