[(1S,2S,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,7,10,13-pentahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate

C30H40O10 — CID 59041602

IUPAC[(1S,2S,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,7,10,13-pentahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
SMILESCC[C@@]1(OC(C)=O)C2C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]2(C)[C@@H](O)C[C@H]1O)C3(C)C
InChIInChI=1S/C30H40O10/c1-7-29(40-16(3)31)20(34)13-19(33)28(6)23(29)25(39-26(37)17-11-9-8-10-12-17)30(38)14-18(32)15(2)21(27(30,4)5)22(35)24(28)36/h8-12,18-20,22-23,25,32-35,38H,7,13-14H2,1-6H3/t18-,19-,20+,22+,23?,25?,28+,29-,30+/m0/s1
InChIKeyYJEXWILRYIIZGR-QRGHSCRLSA-N
MW560.64 g/mol
LogP1.45
Rot. Bonds4

About [(1S,2S,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,7,10,13-pentahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate

[(1S,2S,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,7,10,13-pentahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate (PubChem CID 59041602) has the molecular formula C30H40O10 and a molecular weight of 560.64 g/mol. Its IUPAC name is [(1S,2S,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,7,10,13-pentahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate.

Molecular Properties

Compound Name[(1S,2S,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,7,10,13-pentahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
PubChem CID59041602
Molecular FormulaC30H40O10
Molecular Weight560.64 g/mol
Exact Mass560.26
IUPAC Name[(1S,2S,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,7,10,13-pentahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
SMILESCC[C@@]1(OC(C)=O)C2C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]2(C)[C@@H](O)C[C@H]1O)C3(C)C
InChIInChI=1S/C30H40O10/c1-7-29(40-16(3)31)20(34)13-19(33)28(6)23(29)25(39-26(37)17-11-9-8-10-12-17)30(38)14-18(32)15(2)21(27(30,4)5)22(35)24(28)36/h8-12,18-20,22-23,25,32-35,38H,7,13-14H2,1-6H3/t18-,19-,20+,22+,23?,25?,28+,29-,30+/m0/s1
InChIKeyYJEXWILRYIIZGR-QRGHSCRLSA-N
XLogP1.45
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.64
LogP ≤ 51.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,7,10,13-pentahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate with MolForge

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

Launch Full Analysis

Related Compounds

[(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,7,10,13-pentahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
CID 59035292
[(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,10,13-tetrahydroxy-8,12,15,15-tetramethyl-7-methylsulfanylcarbothioyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
CID 59035295
[(1S,2S,3R,4S,5S,7S,8S,10R,13S)-5-acetyloxy-1,4,7,10,13-pentahydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
CID 56968586
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 25199956
[(1S,2S,4S,7S,9S,10R,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163059354
[(1S,3S,4S,10S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 129316875
[(2S,3S,9S,10S,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163285153
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;tricosakis(yttrium)
CID 59245115
[(1S,2S,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-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-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;ethane
CID 160969450
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium
CID 59060242
[(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 70958803
[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,15-trihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 118069122

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,7,10,13-pentahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
The IUPAC name of [(1S,2S,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,7,10,13-pentahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate (CID 59041602) is [(1S,2S,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,7,10,13-pentahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate.
What is the SMILES notation for [(1S,2S,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,7,10,13-pentahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
The canonical SMILES for [(1S,2S,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,7,10,13-pentahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate is CC[C@@]1(OC(C)=O)C2C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C([C@@H](O)C(=O)[C@]2(C)[C@@H](O)C[C@H]1O)C3(C)C.
What is the InChIKey of [(1S,2S,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,7,10,13-pentahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
The InChIKey is YJEXWILRYIIZGR-QRGHSCRLSA-N. The full InChI is InChI=1S/C30H40O10/c1-7-29(40-16(3)31)20(34)13-19(33)28(6)23(29)25(39-26(37)17-11-9-8-10-12-17)30(38)14-18(32)15(2)21(27(30,4)5)22(35)24(28)36/h8-12,18-20,22-23,25,32-35,38H,7,13-14H2,1-6H3/t18-,19-,20+,22+,23?,25?,28+,29-,30+/m0/s1.
What are the key properties of [(1S,2S,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,7,10,13-pentahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
[(1S,2S,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,7,10,13-pentahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate has a molecular weight of 560.64 g/mol, XLogP of 1.45, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5R,7S,8S,10R,13S)-4-acetyloxy-4-ethyl-1,5,7,10,13-pentahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate is sourced from PubChem (CID 59041602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).