[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[2-[[(2S)-2-acetamido-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-4,12-diacetyloxy-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

C55H62N2O18S2 — CID 89160171

IUPAC[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[2-[[(2S)-2-acetamido-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-4,12-diacetyloxy-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)N[C@@H](C=O)CSSCCOC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C55H62N2O18S2/c1-30-38(72-50(66)44(73-51(67)69-23-24-76-77-28-37(27-58)56-31(2)59)42(34-17-11-8-12-18-34)57-48(64)35-19-13-9-14-20-35)26-55(68)47(74-49(65)36-21-15-10-16-22-36)45-53(7,39(62)25-40-54(45,29-70-40)75-33(4)61)46(63)43(71-32(3)60)41(30)52(55,5)6/h8-22,27,37-40,42-45,47,62,68H,23-26,28-29H2,1-7H3,(H,56,59)(H,57,64)/t37-,38-,39-,40+,42-,43+,44+,45-,47-,53+,54-,55+/m0/s1
InChIKeyRZGXBGSWOKVJKL-HHCYOOGWSA-N
MW1103.23 g/mol
LogP4.98
Rot. Bonds19

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[2-[[(2S)-2-acetamido-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-4,12-diacetyloxy-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,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[2-[[(2S)-2-acetamido-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-4,12-diacetyloxy-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 89160171) has the molecular formula C55H62N2O18S2 and a molecular weight of 1103.23 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[2-[[(2S)-2-acetamido-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-4,12-diacetyloxy-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,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[2-[[(2S)-2-acetamido-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-4,12-diacetyloxy-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 CID89160171
Molecular FormulaC55H62N2O18S2
Molecular Weight1103.23 g/mol
Exact Mass1102.34
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[2-[[(2S)-2-acetamido-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-4,12-diacetyloxy-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)N[C@@H](C=O)CSSCCOC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C55H62N2O18S2/c1-30-38(72-50(66)44(73-51(67)69-23-24-76-77-28-37(27-58)56-31(2)59)42(34-17-11-8-12-18-34)57-48(64)35-19-13-9-14-20-35)26-55(68)47(74-49(65)36-21-15-10-16-22-36)45-53(7,39(62)25-40-54(45,29-70-40)75-33(4)61)46(63)43(71-32(3)60)41(30)52(55,5)6/h8-22,27,37-40,42-45,47,62,68H,23-26,28-29H2,1-7H3,(H,56,59)(H,57,64)/t37-,38-,39-,40+,42-,43+,44+,45-,47-,53+,54-,55+/m0/s1
InChIKeyRZGXBGSWOKVJKL-HHCYOOGWSA-N
XLogP4.98
TPSA282.76 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.23
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[2-[[(2S)-2-acetamido-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-4,12-diacetyloxy-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-[2-(2-chloroacetyl)oxyethyldisulfanyl]ethoxycarbonyloxy]-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 170659556
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-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 10056654
2-[2-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyloxyethyldisulfanyl]ethyl (2S)-pyrrolidine-2-carboxylate
CID 122179649
[(1S,2S,3R,4S,7R,9R,10S,12R,15R)-4,12-diacetyloxy-15-[(2R,3S)-2-acetyloxy-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 163046750
[(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
[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-3-phenyl-2-phosphonooxypropanoyl]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 42620618
[(4S)-4,12-diacetyloxy-15-(3-benzamido-2-methoxy-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 159853180
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(2-methoxyacetyl)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 10011046
[(1S,2S,4S,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-(4-oxopentanoyloxy)-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 58019736
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[(Z)-4-(1-nitrooxyethoxycarbonyloxy)but-2-enoxy]carbonyloxy-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 54576463
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(4-amino-4-oxobutanoyl)oxy-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 10123949
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2S)-2-[(2S)-2-hydroxypropanoyl]oxypropanoyl]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;[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[(2R)-2-[(2R)-2-hydroxypropanoyl]oxypropanoyl]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 157099487

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[2-[[(2S)-2-acetamido-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-4,12-diacetyloxy-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,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[2-[[(2S)-2-acetamido-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-4,12-diacetyloxy-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 89160171) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[2-[[(2S)-2-acetamido-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-4,12-diacetyloxy-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,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[2-[[(2S)-2-acetamido-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-4,12-diacetyloxy-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,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[2-[[(2S)-2-acetamido-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-4,12-diacetyloxy-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)N[C@@H](C=O)CSSCCOC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[2-[[(2S)-2-acetamido-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-4,12-diacetyloxy-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 RZGXBGSWOKVJKL-HHCYOOGWSA-N. The full InChI is InChI=1S/C55H62N2O18S2/c1-30-38(72-50(66)44(73-51(67)69-23-24-76-77-28-37(27-58)56-31(2)59)42(34-17-11-8-12-18-34)57-48(64)35-19-13-9-14-20-35)26-55(68)47(74-49(65)36-21-15-10-16-22-36)45-53(7,39(62)25-40-54(45,29-70-40)75-33(4)61)46(63)43(71-32(3)60)41(30)52(55,5)6/h8-22,27,37-40,42-45,47,62,68H,23-26,28-29H2,1-7H3,(H,56,59)(H,57,64)/t37-,38-,39-,40+,42-,43+,44+,45-,47-,53+,54-,55+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[2-[[(2S)-2-acetamido-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-4,12-diacetyloxy-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,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[2-[[(2S)-2-acetamido-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-4,12-diacetyloxy-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 1103.23 g/mol, XLogP of 4.98, 19 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[2-[[(2S)-2-acetamido-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-3-benzamido-3-phenylpropanoyl]oxy-4,12-diacetyloxy-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 89160171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).