[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

C45H57NO14 — CID 70935802

IUPAC[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
SMILESC[C@H]1[C@@H](COC([C@@H]1O)O[C@H]2C[C@@H]3[C@@](CO3)([C@@H]4[C@@]2(C(=O)[C@@H](C5=C([C@H](C[C@@]([C@H]4C)(C5(C)C)O)OC(=O)[C@@H]([C@H](C6=CC=CC=C6)NC(=O)C7=CC=CC=C7)O)C)O)C)OC(=O)C)O
InChIInChI=1S/C45H57NO14/c1-22-28(48)20-56-41(34(22)49)59-30-18-31-44(21-57-31,60-25(4)47)37-24(3)45(55)19-29(23(2)32(42(45,5)6)35(50)38(52)43(30,37)7)58-40(54)36(51)33(26-14-10-8-11-15-26)46-39(53)27-16-12-9-13-17-27/h8-17,22,24,28-31,33-37,41,48-51,55H,18-21H2,1-7H3,(H,46,53)/t22-,24-,28+,29-,30-,31+,33-,34+,35+,36+,37-,41?,43+,44-,45+/m0/s1
InChIKeyZGOWEDUYTVGTMP-YBFBCEHDSA-N
MW835.90 g/mol
LogP1.80
Rot. Bonds11

About [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate

[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (PubChem CID 70935802) has the molecular formula C45H57NO14 and a molecular weight of 835.90 g/mol. Its IUPAC name is [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Name[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
PubChem CID70935802
Molecular FormulaC45H57NO14
Molecular Weight835.90 g/mol
Exact Mass835.38
IUPAC Name[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
SMILESC[C@H]1[C@@H](COC([C@@H]1O)O[C@H]2C[C@@H]3[C@@](CO3)([C@@H]4[C@@]2(C(=O)[C@@H](C5=C([C@H](C[C@@]([C@H]4C)(C5(C)C)O)OC(=O)[C@@H]([C@H](C6=CC=CC=C6)NC(=O)C7=CC=CC=C7)O)C)O)C)OC(=O)C)O
InChIInChI=1S/C45H57NO14/c1-22-28(48)20-56-41(34(22)49)59-30-18-31-44(21-57-31,60-25(4)47)37-24(3)45(55)19-29(23(2)32(42(45,5)6)35(50)38(52)43(30,37)7)58-40(54)36(51)33(26-14-10-8-11-15-26)46-39(53)27-16-12-9-13-17-27/h8-17,22,24,28-31,33-37,41,48-51,55H,18-21H2,1-7H3,(H,46,53)/t22-,24-,28+,29-,30-,31+,33-,34+,35+,36+,37-,41?,43+,44-,45+/m0/s1
InChIKeyZGOWEDUYTVGTMP-YBFBCEHDSA-N
XLogP1.80
TPSA228.00 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms60
Complexity1690

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.90
LogP ≤ 51.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The IUPAC name of [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate (CID 70935802) is [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is C[C@H]1[C@@H](COC([C@@H]1O)O[C@H]2C[C@@H]3[C@@](CO3)([C@@H]4[C@@]2(C(=O)[C@@H](C5=C([C@H](C[C@@]([C@H]4C)(C5(C)C)O)OC(=O)[C@@H]([C@H](C6=CC=CC=C6)NC(=O)C7=CC=CC=C7)O)C)O)C)OC(=O)C)O.
What is the InChIKey of [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
The InChIKey is ZGOWEDUYTVGTMP-YBFBCEHDSA-N. The full InChI is InChI=1S/C45H57NO14/c1-22-28(48)20-56-41(34(22)49)59-30-18-31-44(21-57-31,60-25(4)47)37-24(3)45(55)19-29(23(2)32(42(45,5)6)35(50)38(52)43(30,37)7)58-40(54)36(51)33(26-14-10-8-11-15-26)46-39(53)27-16-12-9-13-17-27/h8-17,22,24,28-31,33-37,41,48-51,55H,18-21H2,1-7H3,(H,46,53)/t22-,24-,28+,29-,30-,31+,33-,34+,35+,36+,37-,41?,43+,44-,45+/m0/s1.
What are the key properties of [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate?
[(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate has a molecular weight of 835.90 g/mol, XLogP of 1.80, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-9-[(3R,4S,5S)-3,5-dihydroxy-4-methyloxan-2-yl]oxy-1,12-dihydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 70935802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).