[(2S,3R)-1-[[(1R,2R,3S,4R,9R,10S,12S,13S,14S,16R)-4-acetyloxy-1,9,13-trihydroxy-2-[hydroxy(phenyl)methoxy]-15,18,18-trimethyl-6,11-dioxapentacyclo[12.3.1.03,10.04,7.010,12]octadecan-16-yl]oxy]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1-oxo-3-phenylpropan-2-yl] 3-hydrazinylcyclopentane-1-carboxylate

C48H67N3O15 — CID 90227329

IUPAC[(2S,3R)-1-[[(1R,2R,3S,4R,9R,10S,12S,13S,14S,16R)-4-acetyloxy-1,9,13-trihydroxy-2-[hydroxy(phenyl)methoxy]-15,18,18-trimethyl-6,11-dioxapentacyclo[12.3.1.03,10.04,7.010,12]octadecan-16-yl]oxy]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1-oxo-3-phenylpropan-2-yl] 3-hydrazinylcyclopentane-1-carboxylate
SMILESCC(=O)O[C@]12COC1C[C@@H](O)[C@]13O[C@H]1[C@@H](O)[C@H]1C(C)[C@H](OC(=O)[C@@H](OC(=O)C4CCC(NN)C4)[C@H](NC(O)OC(C)(C)C)c4ccccc4)C[C@](O)([C@H](OC(O)c4ccccc4)[C@H]32)C1(C)C
InChIInChI=1S/C48H67N3O15/c1-24-30(61-42(57)36(62-41(56)28-18-19-29(20-28)51-49)34(26-14-10-8-11-15-26)50-43(58)66-44(3,4)5)22-47(59)39(63-40(55)27-16-12-9-13-17-27)37-46(64-25(2)52)23-60-32(46)21-31(53)48(37)38(65-48)35(54)33(24)45(47,6)7/h8-17,24,28-40,43,50-51,53-55,58-59H,18-23,49H2,1-7H3/t24?,28?,29?,30-,31-,32?,33-,34-,35+,36+,37+,38+,39-,40?,43?,46-,47+,48-/m1/s1
InChIKeyNGZQKOJVCGJGGH-KMSQYZQNSA-N
MW926.07 g/mol
LogP1.95
Rot. Bonds14

About [(2S,3R)-1-[[(1R,2R,3S,4R,9R,10S,12S,13S,14S,16R)-4-acetyloxy-1,9,13-trihydroxy-2-[hydroxy(phenyl)methoxy]-15,18,18-trimethyl-6,11-dioxapentacyclo[12.3.1.03,10.04,7.010,12]octadecan-16-yl]oxy]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1-oxo-3-phenylpropan-2-yl] 3-hydrazinylcyclopentane-1-carboxylate

[(2S,3R)-1-[[(1R,2R,3S,4R,9R,10S,12S,13S,14S,16R)-4-acetyloxy-1,9,13-trihydroxy-2-[hydroxy(phenyl)methoxy]-15,18,18-trimethyl-6,11-dioxapentacyclo[12.3.1.03,10.04,7.010,12]octadecan-16-yl]oxy]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1-oxo-3-phenylpropan-2-yl] 3-hydrazinylcyclopentane-1-carboxylate (PubChem CID 90227329) has the molecular formula C48H67N3O15 and a molecular weight of 926.07 g/mol. Its IUPAC name is [(2S,3R)-1-[[(1R,2R,3S,4R,9R,10S,12S,13S,14S,16R)-4-acetyloxy-1,9,13-trihydroxy-2-[hydroxy(phenyl)methoxy]-15,18,18-trimethyl-6,11-dioxapentacyclo[12.3.1.03,10.04,7.010,12]octadecan-16-yl]oxy]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1-oxo-3-phenylpropan-2-yl] 3-hydrazinylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name[(2S,3R)-1-[[(1R,2R,3S,4R,9R,10S,12S,13S,14S,16R)-4-acetyloxy-1,9,13-trihydroxy-2-[hydroxy(phenyl)methoxy]-15,18,18-trimethyl-6,11-dioxapentacyclo[12.3.1.03,10.04,7.010,12]octadecan-16-yl]oxy]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1-oxo-3-phenylpropan-2-yl] 3-hydrazinylcyclopentane-1-carboxylate
PubChem CID90227329
Molecular FormulaC48H67N3O15
Molecular Weight926.07 g/mol
Exact Mass925.46
IUPAC Name[(2S,3R)-1-[[(1R,2R,3S,4R,9R,10S,12S,13S,14S,16R)-4-acetyloxy-1,9,13-trihydroxy-2-[hydroxy(phenyl)methoxy]-15,18,18-trimethyl-6,11-dioxapentacyclo[12.3.1.03,10.04,7.010,12]octadecan-16-yl]oxy]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1-oxo-3-phenylpropan-2-yl] 3-hydrazinylcyclopentane-1-carboxylate
SMILESCC(=O)O[C@]12COC1C[C@@H](O)[C@]13O[C@H]1[C@@H](O)[C@H]1C(C)[C@H](OC(=O)[C@@H](OC(=O)C4CCC(NN)C4)[C@H](NC(O)OC(C)(C)C)c4ccccc4)C[C@](O)([C@H](OC(O)c4ccccc4)[C@H]32)C1(C)C
InChIInChI=1S/C48H67N3O15/c1-24-30(61-42(57)36(62-41(56)28-18-19-29(20-28)51-49)34(26-14-10-8-11-15-26)50-43(58)66-44(3,4)5)22-47(59)39(63-40(55)27-16-12-9-13-17-27)37-46(64-25(2)52)23-60-32(46)21-31(53)48(37)38(65-48)35(54)33(24)45(47,6)7/h8-17,24,28-40,43,50-51,53-55,58-59H,18-23,49H2,1-7H3/t24?,28?,29?,30-,31-,32?,33-,34-,35+,36+,37+,38+,39-,40?,43?,46-,47+,48-/m1/s1
InChIKeyNGZQKOJVCGJGGH-KMSQYZQNSA-N
XLogP1.95
TPSA270.35 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.07
LogP ≤ 51.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S,3R)-1-[[(1R,2R,3S,4R,9R,10S,12S,13S,14S,16R)-4-acetyloxy-1,9,13-trihydroxy-2-[hydroxy(phenyl)methoxy]-15,18,18-trimethyl-6,11-dioxapentacyclo[12.3.1.03,10.04,7.010,12]octadecan-16-yl]oxy]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1-oxo-3-phenylpropan-2-yl] 3-hydrazinylcyclopentane-1-carboxylate with MolForge

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Related Compounds

[(2S,3R)-1-[[(1R,2R,3S,4R,9R,10R,11R,12S,13S,15R)-4-acetyloxy-1,9,11,12-tetrahydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 3-oxocyclopentane-1-carboxylate
CID 90227358
[4-acetyloxy-1,9-dihydroxy-2-[hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl] 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 123337747
[(1S,2S,3R,4S,7R,9S,10S,14R,15S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 71732805
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-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]heptadecan-2-yl] benzoate
CID 130446196
[(1S,2S,3R,4S,7R,9R,10S,15S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 91180070
2-[2-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,14S,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-2-oxoethyl]sulfanylacetic acid
CID 90227310
[(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4-acetyloxy-16-[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-13-(2-oxopropyl)-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadecan-2-yl] benzoate
CID 71065253
[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-2-(2-aminoacetyl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 123158428
4-[(1S,2R)-1-benzamido-3-[[(1S,2R,3S,4S,7R,9S,10S,12R,13R,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]heptadecan-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoic acid
CID 159794555
[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-2-butanoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 90699939
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-octanoyloxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 146420273
[(1S,2S,4S,9R,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 90907276

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-[[(1R,2R,3S,4R,9R,10S,12S,13S,14S,16R)-4-acetyloxy-1,9,13-trihydroxy-2-[hydroxy(phenyl)methoxy]-15,18,18-trimethyl-6,11-dioxapentacyclo[12.3.1.03,10.04,7.010,12]octadecan-16-yl]oxy]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1-oxo-3-phenylpropan-2-yl] 3-hydrazinylcyclopentane-1-carboxylate?
The IUPAC name of [(2S,3R)-1-[[(1R,2R,3S,4R,9R,10S,12S,13S,14S,16R)-4-acetyloxy-1,9,13-trihydroxy-2-[hydroxy(phenyl)methoxy]-15,18,18-trimethyl-6,11-dioxapentacyclo[12.3.1.03,10.04,7.010,12]octadecan-16-yl]oxy]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1-oxo-3-phenylpropan-2-yl] 3-hydrazinylcyclopentane-1-carboxylate (CID 90227329) is [(2S,3R)-1-[[(1R,2R,3S,4R,9R,10S,12S,13S,14S,16R)-4-acetyloxy-1,9,13-trihydroxy-2-[hydroxy(phenyl)methoxy]-15,18,18-trimethyl-6,11-dioxapentacyclo[12.3.1.03,10.04,7.010,12]octadecan-16-yl]oxy]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1-oxo-3-phenylpropan-2-yl] 3-hydrazinylcyclopentane-1-carboxylate.
What is the SMILES notation for [(2S,3R)-1-[[(1R,2R,3S,4R,9R,10S,12S,13S,14S,16R)-4-acetyloxy-1,9,13-trihydroxy-2-[hydroxy(phenyl)methoxy]-15,18,18-trimethyl-6,11-dioxapentacyclo[12.3.1.03,10.04,7.010,12]octadecan-16-yl]oxy]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1-oxo-3-phenylpropan-2-yl] 3-hydrazinylcyclopentane-1-carboxylate?
The canonical SMILES for [(2S,3R)-1-[[(1R,2R,3S,4R,9R,10S,12S,13S,14S,16R)-4-acetyloxy-1,9,13-trihydroxy-2-[hydroxy(phenyl)methoxy]-15,18,18-trimethyl-6,11-dioxapentacyclo[12.3.1.03,10.04,7.010,12]octadecan-16-yl]oxy]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1-oxo-3-phenylpropan-2-yl] 3-hydrazinylcyclopentane-1-carboxylate is CC(=O)O[C@]12COC1C[C@@H](O)[C@]13O[C@H]1[C@@H](O)[C@H]1C(C)[C@H](OC(=O)[C@@H](OC(=O)C4CCC(NN)C4)[C@H](NC(O)OC(C)(C)C)c4ccccc4)C[C@](O)([C@H](OC(O)c4ccccc4)[C@H]32)C1(C)C.
What is the InChIKey of [(2S,3R)-1-[[(1R,2R,3S,4R,9R,10S,12S,13S,14S,16R)-4-acetyloxy-1,9,13-trihydroxy-2-[hydroxy(phenyl)methoxy]-15,18,18-trimethyl-6,11-dioxapentacyclo[12.3.1.03,10.04,7.010,12]octadecan-16-yl]oxy]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1-oxo-3-phenylpropan-2-yl] 3-hydrazinylcyclopentane-1-carboxylate?
The InChIKey is NGZQKOJVCGJGGH-KMSQYZQNSA-N. The full InChI is InChI=1S/C48H67N3O15/c1-24-30(61-42(57)36(62-41(56)28-18-19-29(20-28)51-49)34(26-14-10-8-11-15-26)50-43(58)66-44(3,4)5)22-47(59)39(63-40(55)27-16-12-9-13-17-27)37-46(64-25(2)52)23-60-32(46)21-31(53)48(37)38(65-48)35(54)33(24)45(47,6)7/h8-17,24,28-40,43,50-51,53-55,58-59H,18-23,49H2,1-7H3/t24?,28?,29?,30-,31-,32?,33-,34-,35+,36+,37+,38+,39-,40?,43?,46-,47+,48-/m1/s1.
What are the key properties of [(2S,3R)-1-[[(1R,2R,3S,4R,9R,10S,12S,13S,14S,16R)-4-acetyloxy-1,9,13-trihydroxy-2-[hydroxy(phenyl)methoxy]-15,18,18-trimethyl-6,11-dioxapentacyclo[12.3.1.03,10.04,7.010,12]octadecan-16-yl]oxy]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1-oxo-3-phenylpropan-2-yl] 3-hydrazinylcyclopentane-1-carboxylate?
[(2S,3R)-1-[[(1R,2R,3S,4R,9R,10S,12S,13S,14S,16R)-4-acetyloxy-1,9,13-trihydroxy-2-[hydroxy(phenyl)methoxy]-15,18,18-trimethyl-6,11-dioxapentacyclo[12.3.1.03,10.04,7.010,12]octadecan-16-yl]oxy]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1-oxo-3-phenylpropan-2-yl] 3-hydrazinylcyclopentane-1-carboxylate has a molecular weight of 926.07 g/mol, XLogP of 1.95, 14 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-[[(1R,2R,3S,4R,9R,10S,12S,13S,14S,16R)-4-acetyloxy-1,9,13-trihydroxy-2-[hydroxy(phenyl)methoxy]-15,18,18-trimethyl-6,11-dioxapentacyclo[12.3.1.03,10.04,7.010,12]octadecan-16-yl]oxy]-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-1-oxo-3-phenylpropan-2-yl] 3-hydrazinylcyclopentane-1-carboxylate is sourced from PubChem (CID 90227329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).