[[(3R)-5-[(1R,2S)-1-acetyloxy-2-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[[5-[(2S)-1-acetyloxy-2-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate;methylamino benzoate;hydrochloride

C126H168ClN3O25 — CID 159626047

IUPAC[[(3R)-5-[(1R,2S)-1-acetyloxy-2-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[[5-[(2S)-1-acetyloxy-2-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate;methylamino benzoate;hydrochloride
SMILESC=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO.CC(=O)OC(C1=C(CN(C)OC(=O)c2ccccc2)C(C)CO1)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)C3CCC4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C.CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]2(C)[C@H]1[C@H](C)[C@@H](OC(C)=O)C1=C(CN(C)OC(=O)c2ccccc2)[C@@H](C)CO1.CNOC(=O)c1ccccc1.Cl
InChIInChI=1S/2C42H55NO8.C34H48O7.C8H9NO2.ClH/c2*1-24-22-48-37(30(24)21-43(8)51-38(47)29-12-10-9-11-13-29)36(50-28(5)45)26(3)35-33(49-27(4)44)20-40(7)34-15-14-31-25(2)32(46)16-17-41(31)23-42(34,41)19-18-39(35,40)6;1-18(16-35)19(2)29(39)30(41-23(6)37)21(4)28-26(40-22(5)36)15-32(8)27-10-9-24-20(3)25(38)11-12-33(24)17-34(27,33)14-13-31(28,32)7;1-9-11-8(10)7-5-3-2-4-6-7;/h2*9-13,16-17,24-26,31,33-36H,14-15,18-23H2,1-8H3;11-12,18,20-21,24,26-28,30,35H,2,9-10,13-17H2,1,3-8H3;2-6,9H,1H3;1H/t24?,25-,26-,31?,33-,34?,35-,36?,39+,40-,41+,42-;24-,25-,26-,31-,33-,34-,35-,36+,39+,40-,41+,42-;18-,20-,21-,24-,26-,27-,28-,30+,31+,32-,33+,34-;;/m000../s1
InChIKeyXAEAGKBMVLXGBU-PKVWRGHFSA-N
MW2160.18 g/mol
LogP20.87
Rot. Bonds28

About [[(3R)-5-[(1R,2S)-1-acetyloxy-2-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[[5-[(2S)-1-acetyloxy-2-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate;methylamino benzoate;hydrochloride

[[(3R)-5-[(1R,2S)-1-acetyloxy-2-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[[5-[(2S)-1-acetyloxy-2-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate;methylamino benzoate;hydrochloride (PubChem CID 159626047) has the molecular formula C126H168ClN3O25 and a molecular weight of 2160.18 g/mol. Its IUPAC name is [[(3R)-5-[(1R,2S)-1-acetyloxy-2-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[[5-[(2S)-1-acetyloxy-2-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate;methylamino benzoate;hydrochloride.

Molecular Properties

Compound Name[[(3R)-5-[(1R,2S)-1-acetyloxy-2-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[[5-[(2S)-1-acetyloxy-2-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate;methylamino benzoate;hydrochloride
PubChem CID159626047
Molecular FormulaC126H168ClN3O25
Molecular Weight2160.18 g/mol
Exact Mass2158.17
IUPAC Name[[(3R)-5-[(1R,2S)-1-acetyloxy-2-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[[5-[(2S)-1-acetyloxy-2-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate;methylamino benzoate;hydrochloride
SMILESC=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO.CC(=O)OC(C1=C(CN(C)OC(=O)c2ccccc2)C(C)CO1)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)C3CCC4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C.CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]2(C)[C@H]1[C@H](C)[C@@H](OC(C)=O)C1=C(CN(C)OC(=O)c2ccccc2)[C@@H](C)CO1.CNOC(=O)c1ccccc1.Cl
InChIInChI=1S/2C42H55NO8.C34H48O7.C8H9NO2.ClH/c2*1-24-22-48-37(30(24)21-43(8)51-38(47)29-12-10-9-11-13-29)36(50-28(5)45)26(3)35-33(49-27(4)44)20-40(7)34-15-14-31-25(2)32(46)16-17-41(31)23-42(34,41)19-18-39(35,40)6;1-18(16-35)19(2)29(39)30(41-23(6)37)21(4)28-26(40-22(5)36)15-32(8)27-10-9-24-20(3)25(38)11-12-33(24)17-34(27,33)14-13-31(28,32)7;1-9-11-8(10)7-5-3-2-4-6-7;/h2*9-13,16-17,24-26,31,33-36H,14-15,18-23H2,1-8H3;11-12,18,20-21,24,26-28,30,35H,2,9-10,13-17H2,1,3-8H3;2-6,9H,1H3;1H/t24?,25-,26-,31?,33-,34?,35-,36?,39+,40-,41+,42-;24-,25-,26-,31-,33-,34-,35-,36+,39+,40-,41+,42-;18-,20-,21-,24-,26-,27-,28-,30+,31+,32-,33+,34-;;/m000../s1
InChIKeyXAEAGKBMVLXGBU-PKVWRGHFSA-N
XLogP20.87
TPSA362.18 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds28
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002160.18
LogP ≤ 520.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(3R)-5-[(1R,2S)-1-acetyloxy-2-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[[5-[(2S)-1-acetyloxy-2-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate;methylamino benzoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(3R)-5-[(1R,2S)-1-acetyloxy-2-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[[5-[(2S)-1-acetyloxy-2-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate;methylamino benzoate;hydrochloride?
The IUPAC name of [[(3R)-5-[(1R,2S)-1-acetyloxy-2-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[[5-[(2S)-1-acetyloxy-2-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate;methylamino benzoate;hydrochloride (CID 159626047) is [[(3R)-5-[(1R,2S)-1-acetyloxy-2-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[[5-[(2S)-1-acetyloxy-2-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate;methylamino benzoate;hydrochloride.
What is the SMILES notation for [[(3R)-5-[(1R,2S)-1-acetyloxy-2-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[[5-[(2S)-1-acetyloxy-2-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate;methylamino benzoate;hydrochloride?
The canonical SMILES for [[(3R)-5-[(1R,2S)-1-acetyloxy-2-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[[5-[(2S)-1-acetyloxy-2-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate;methylamino benzoate;hydrochloride is C=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO.CC(=O)OC(C1=C(CN(C)OC(=O)c2ccccc2)C(C)CO1)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)C3CCC4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]12C.CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)C=C[C@@]45C[C@@]35CC[C@]2(C)[C@H]1[C@H](C)[C@@H](OC(C)=O)C1=C(CN(C)OC(=O)c2ccccc2)[C@@H](C)CO1.CNOC(=O)c1ccccc1.Cl.
What is the InChIKey of [[(3R)-5-[(1R,2S)-1-acetyloxy-2-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[[5-[(2S)-1-acetyloxy-2-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate;methylamino benzoate;hydrochloride?
The InChIKey is XAEAGKBMVLXGBU-PKVWRGHFSA-N. The full InChI is InChI=1S/2C42H55NO8.C34H48O7.C8H9NO2.ClH/c2*1-24-22-48-37(30(24)21-43(8)51-38(47)29-12-10-9-11-13-29)36(50-28(5)45)26(3)35-33(49-27(4)44)20-40(7)34-15-14-31-25(2)32(46)16-17-41(31)23-42(34,41)19-18-39(35,40)6;1-18(16-35)19(2)29(39)30(41-23(6)37)21(4)28-26(40-22(5)36)15-32(8)27-10-9-24-20(3)25(38)11-12-33(24)17-34(27,33)14-13-31(28,32)7;1-9-11-8(10)7-5-3-2-4-6-7;/h2*9-13,16-17,24-26,31,33-36H,14-15,18-23H2,1-8H3;11-12,18,20-21,24,26-28,30,35H,2,9-10,13-17H2,1,3-8H3;2-6,9H,1H3;1H/t24?,25-,26-,31?,33-,34?,35-,36?,39+,40-,41+,42-;24-,25-,26-,31-,33-,34-,35-,36+,39+,40-,41+,42-;18-,20-,21-,24-,26-,27-,28-,30+,31+,32-,33+,34-;;/m000../s1.
What are the key properties of [[(3R)-5-[(1R,2S)-1-acetyloxy-2-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[[5-[(2S)-1-acetyloxy-2-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate;methylamino benzoate;hydrochloride?
[[(3R)-5-[(1R,2S)-1-acetyloxy-2-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[[5-[(2S)-1-acetyloxy-2-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate;methylamino benzoate;hydrochloride has a molecular weight of 2160.18 g/mol, XLogP of 20.87, 28 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R)-5-[(1R,2S)-1-acetyloxy-2-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[[5-[(2S)-1-acetyloxy-2-[(1S,3S,7S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]propyl]-3-methyl-2,3-dihydrofuran-4-yl]methyl-methylamino] benzoate;[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-15-[(2S,3R,6R)-3-acetyloxy-7-hydroxy-6-methyl-5-methylidene-4-oxoheptan-2-yl]-7,12,16-trimethyl-6-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl] acetate;methylamino benzoate;hydrochloride is sourced from PubChem (CID 159626047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).