[(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanol

C33H44O13 — CID 91507014

IUPAC[(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanol
SMILESCO.COC(=O)O[C@@]12CO[C@@H]1CC(O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@](C)(O)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C
InChIInChI=1S/C32H40O12.CH4O/c1-16-21-22(42-17(2)33)24(35)30(6)19(34)13-20-31(15-41-20,44-27(37)40-7)23(30)25(43-26(36)18-11-9-8-10-12-18)32(39,28(21,3)4)14-29(16,5)38;1-2/h8-12,19-20,22-23,25,34,38-39H,13-15H2,1-7H3;2H,1H3/t19?,20-,22-,23?,25?,29-,30-,31+,32-;/m1./s1
InChIKeyYMDHRUYWNQDSTG-XDLSIMPCSA-N
MW648.70 g/mol
LogP1.87
Rot. Bonds4

About [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanol

[(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanol (PubChem CID 91507014) has the molecular formula C33H44O13 and a molecular weight of 648.70 g/mol. Its IUPAC name is [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanol.

Molecular Properties

Compound Name[(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanol
PubChem CID91507014
Molecular FormulaC33H44O13
Molecular Weight648.70 g/mol
Exact Mass648.28
IUPAC Name[(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanol
SMILESCO.COC(=O)O[C@@]12CO[C@@H]1CC(O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@](C)(O)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C
InChIInChI=1S/C32H40O12.CH4O/c1-16-21-22(42-17(2)33)24(35)30(6)19(34)13-20-31(15-41-20,44-27(37)40-7)23(30)25(43-26(36)18-11-9-8-10-12-18)32(39,28(21,3)4)14-29(16,5)38;1-2/h8-12,19-20,22-23,25,34,38-39H,13-15H2,1-7H3;2H,1H3/t19?,20-,22-,23?,25?,29-,30-,31+,32-;/m1./s1
InChIKeyYMDHRUYWNQDSTG-XDLSIMPCSA-N
XLogP1.87
TPSA195.35 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.70
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanol with MolForge

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Related Compounds

(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,15,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid
CID 58875402
(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene-14-carboxylic acid
CID 58875416
(3S,4R)-5-[[(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-4-hydroxy-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 58875412
[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11886864
[(1S,2R,4R,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 121461099
[(1S,2S,4S,7R,9S,10S,12R)-1,9,12-trihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 71195142
[(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-2-benzoyloxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (3S)-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-4,4-dimethyl-5-oxooxolane-2-carboxylate
CID 71189436
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58595723
[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-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)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 90847509
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-prop-2-enoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 15454995
[(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-(3,3-dimethylbutanoylamino)-2-hydroxy-4,4-dimethylpentanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10234560
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(3S)-3-benzamido-2-methylbutanoyl]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;yttrium
CID 146688157

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanol?
The IUPAC name of [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanol (CID 91507014) is [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanol.
What is the SMILES notation for [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanol?
The canonical SMILES for [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanol is CO.COC(=O)O[C@@]12CO[C@@H]1CC(O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@](C)(O)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C.
What is the InChIKey of [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanol?
The InChIKey is YMDHRUYWNQDSTG-XDLSIMPCSA-N. The full InChI is InChI=1S/C32H40O12.CH4O/c1-16-21-22(42-17(2)33)24(35)30(6)19(34)13-20-31(15-41-20,44-27(37)40-7)23(30)25(43-26(36)18-11-9-8-10-12-18)32(39,28(21,3)4)14-29(16,5)38;1-2/h8-12,19-20,22-23,25,34,38-39H,13-15H2,1-7H3;2H,1H3/t19?,20-,22-,23?,25?,29-,30-,31+,32-;/m1./s1.
What are the key properties of [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanol?
[(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanol has a molecular weight of 648.70 g/mol, XLogP of 1.87, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,7R,10S,12R,15R)-12-acetyloxy-1,9,15-trihydroxy-4-methoxycarbonyloxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;methanol is sourced from PubChem (CID 91507014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).