[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoyl]oxy-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate

C65H77NO19 — CID 90755076

IUPAC[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoyl]oxy-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)OCc1ccccc1)[C@@]1(C)C(=O)C(OC(=O)OCc3ccccc3)=C3C(C)[C@@H](OC(=O)[C@H](OCOCc4ccccc4)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIInChI=1S/C65H77NO19/c1-39(2)31-46(66-58(71)85-61(5,6)7)51(79-38-75-34-42-23-15-11-16-24-42)57(70)80-47-33-65(74)55(83-56(69)45-29-21-14-22-30-45)53-63(10,54(68)52(50(40(47)3)62(65,8)9)82-60(73)77-36-44-27-19-13-20-28-44)48(32-49-64(53,37-78-49)84-41(4)67)81-59(72)76-35-43-25-17-12-18-26-43/h11-30,39-40,46-49,51,53,55,74H,31-38H2,1-10H3,(H,66,71)/t40?,46-,47-,48-,49+,51+,53-,55-,63+,64-,65+/m0/s1
InChIKeyASIXAICWWOBAET-CNFUQECTSA-N
MW1176.32 g/mol
LogP10.06
Rot. Bonds20

About [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoyl]oxy-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoyl]oxy-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate (PubChem CID 90755076) has the molecular formula C65H77NO19 and a molecular weight of 1176.32 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoyl]oxy-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoyl]oxy-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
PubChem CID90755076
Molecular FormulaC65H77NO19
Molecular Weight1176.32 g/mol
Exact Mass1175.51
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoyl]oxy-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
SMILESCC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)OCc1ccccc1)[C@@]1(C)C(=O)C(OC(=O)OCc3ccccc3)=C3C(C)[C@@H](OC(=O)[C@H](OCOCc4ccccc4)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIInChI=1S/C65H77NO19/c1-39(2)31-46(66-58(71)85-61(5,6)7)51(79-38-75-34-42-23-15-11-16-24-42)57(70)80-47-33-65(74)55(83-56(69)45-29-21-14-22-30-45)53-63(10,54(68)52(50(40(47)3)62(65,8)9)82-60(73)77-36-44-27-19-13-20-28-44)48(32-49-64(53,37-78-49)84-41(4)67)81-59(72)76-35-43-25-17-12-18-26-43/h11-30,39-40,46-49,51,53,55,74H,31-38H2,1-10H3,(H,66,71)/t40?,46-,47-,48-,49+,51+,53-,55-,63+,64-,65+/m0/s1
InChIKeyASIXAICWWOBAET-CNFUQECTSA-N
XLogP10.06
TPSA253.28 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001176.32
LogP ≤ 510.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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'}

Analyze [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoyl]oxy-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12,15-bis(phenylmethoxycarbonyloxy)-9-(trifluoromethylsulfonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 91300994
[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12,15-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 90813965
[(1S,2S,3R,4S,7R,9S,10S,12E,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 123199873
[(1S,2S,4S,7R,9S,10S,12E,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 123388004
[(1S,2S,4S,9S,10S,15S)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 91190575
[(4S,10S)-4,12-diacetyloxy-15-[3-(cyclohexyloxycarbonylamino)-2-hydroxy-4-methylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 54539318
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 91325304
[(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 122695664
[(1S,2S,4S,7R,10R,11R,12S,15S)-4,12-diacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-15-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxyhexanoyl]oxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 174163708
[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157374712
[(1S,2S,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-cyclohexyl-3-(2,2-dimethylpropanoylamino)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 91136823
[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 123215167

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoyl]oxy-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoyl]oxy-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate (CID 90755076) is [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoyl]oxy-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoyl]oxy-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoyl]oxy-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)OCc1ccccc1)[C@@]1(C)C(=O)C(OC(=O)OCc3ccccc3)=C3C(C)[C@@H](OC(=O)[C@H](OCOCc4ccccc4)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoyl]oxy-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?
The InChIKey is ASIXAICWWOBAET-CNFUQECTSA-N. The full InChI is InChI=1S/C65H77NO19/c1-39(2)31-46(66-58(71)85-61(5,6)7)51(79-38-75-34-42-23-15-11-16-24-42)57(70)80-47-33-65(74)55(83-56(69)45-29-21-14-22-30-45)53-63(10,54(68)52(50(40(47)3)62(65,8)9)82-60(73)77-36-44-27-19-13-20-28-44)48(32-49-64(53,37-78-49)84-41(4)67)81-59(72)76-35-43-25-17-12-18-26-43/h11-30,39-40,46-49,51,53,55,74H,31-38H2,1-10H3,(H,66,71)/t40?,46-,47-,48-,49+,51+,53-,55-,63+,64-,65+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoyl]oxy-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?
[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoyl]oxy-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate has a molecular weight of 1176.32 g/mol, XLogP of 10.06, 20 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethoxy)hexanoyl]oxy-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate is sourced from PubChem (CID 90755076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).