[(1R,2S,3S,4R,8S,9S,10S,13S,16R)-8-acetyloxy-2,3-dihydroxy-2-methoxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-methylbenzoate

C31H40O8 — CID 163867803

IUPAC[(1R,2S,3S,4R,8S,9S,10S,13S,16R)-8-acetyloxy-2,3-dihydroxy-2-methoxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-methylbenzoate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)c4ccc(C)cc4)[C@H]1CC[C@H]2[C@]1(C)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC
InChIInChI=1S/C31H40O8/c1-16-8-10-19(11-9-16)27(35)39-26-20-12-13-21-29(6)22(38-18(3)32)14-15-28(4,5)23(29)25(34)31(36,37-7)30(21,26)24(33)17(20)2/h8-11,20-23,25-26,34,36H,2,12-15H2,1,3-7H3/t20-,21-,22-,23+,25-,26+,29+,30-,31+/m0/s1
InChIKeyPIDWXNMATIOINI-NEWQAYJJSA-N
MW540.65 g/mol
LogP3.76
Rot. Bonds4

About [(1R,2S,3S,4R,8S,9S,10S,13S,16R)-8-acetyloxy-2,3-dihydroxy-2-methoxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-methylbenzoate

[(1R,2S,3S,4R,8S,9S,10S,13S,16R)-8-acetyloxy-2,3-dihydroxy-2-methoxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-methylbenzoate (PubChem CID 163867803) has the molecular formula C31H40O8 and a molecular weight of 540.65 g/mol. Its IUPAC name is [(1R,2S,3S,4R,8S,9S,10S,13S,16R)-8-acetyloxy-2,3-dihydroxy-2-methoxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-methylbenzoate.

Molecular Properties

Compound Name[(1R,2S,3S,4R,8S,9S,10S,13S,16R)-8-acetyloxy-2,3-dihydroxy-2-methoxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-methylbenzoate
PubChem CID163867803
Molecular FormulaC31H40O8
Molecular Weight540.65 g/mol
Exact Mass540.27
IUPAC Name[(1R,2S,3S,4R,8S,9S,10S,13S,16R)-8-acetyloxy-2,3-dihydroxy-2-methoxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-methylbenzoate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)c4ccc(C)cc4)[C@H]1CC[C@H]2[C@]1(C)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC
InChIInChI=1S/C31H40O8/c1-16-8-10-19(11-9-16)27(35)39-26-20-12-13-21-29(6)22(38-18(3)32)14-15-28(4,5)23(29)25(34)31(36,37-7)30(21,26)24(33)17(20)2/h8-11,20-23,25-26,34,36H,2,12-15H2,1,3-7H3/t20-,21-,22-,23+,25-,26+,29+,30-,31+/m0/s1
InChIKeyPIDWXNMATIOINI-NEWQAYJJSA-N
XLogP3.76
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2S,3S,4R,8S,9S,10S,13S,16R)-8-acetyloxy-2,3-dihydroxy-2-methoxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-methylbenzoate with MolForge

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Related Compounds

[(9R,10S,11R,15S,18R)-15-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4-[bis(2-chloroethyl)amino]benzoate
CID 86581085
(18-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl) acetate
CID 162899599
(2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 14313610
[(1S,2S,5S,8R,10S,11R,15S,18R)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 44585564
[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate
CID 163004732
[(1R,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,16,18-tetrahydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 11133622
[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 4,5,6-trimethoxy-1H-indole-2-carboxylate
CID 155547831
[(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] 4-(trifluoromethyl)benzoate
CID 71698850
[(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate
CID 50741846
[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] 1-(4-methoxyphenyl)triazole-4-carboxylate
CID 155516353
[(1R,2'R,4'S,5S,6S,9R,12R)-4'-acetyloxy-2'-formyl-1',1'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-12-yl] propanoate
CID 71716717
[(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate
CID 50741842

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R,8S,9S,10S,13S,16R)-8-acetyloxy-2,3-dihydroxy-2-methoxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-methylbenzoate?
The IUPAC name of [(1R,2S,3S,4R,8S,9S,10S,13S,16R)-8-acetyloxy-2,3-dihydroxy-2-methoxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-methylbenzoate (CID 163867803) is [(1R,2S,3S,4R,8S,9S,10S,13S,16R)-8-acetyloxy-2,3-dihydroxy-2-methoxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-methylbenzoate.
What is the SMILES notation for [(1R,2S,3S,4R,8S,9S,10S,13S,16R)-8-acetyloxy-2,3-dihydroxy-2-methoxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-methylbenzoate?
The canonical SMILES for [(1R,2S,3S,4R,8S,9S,10S,13S,16R)-8-acetyloxy-2,3-dihydroxy-2-methoxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-methylbenzoate is C=C1C(=O)[C@]23[C@H](OC(=O)c4ccc(C)cc4)[C@H]1CC[C@H]2[C@]1(C)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC.
What is the InChIKey of [(1R,2S,3S,4R,8S,9S,10S,13S,16R)-8-acetyloxy-2,3-dihydroxy-2-methoxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-methylbenzoate?
The InChIKey is PIDWXNMATIOINI-NEWQAYJJSA-N. The full InChI is InChI=1S/C31H40O8/c1-16-8-10-19(11-9-16)27(35)39-26-20-12-13-21-29(6)22(38-18(3)32)14-15-28(4,5)23(29)25(34)31(36,37-7)30(21,26)24(33)17(20)2/h8-11,20-23,25-26,34,36H,2,12-15H2,1,3-7H3/t20-,21-,22-,23+,25-,26+,29+,30-,31+/m0/s1.
What are the key properties of [(1R,2S,3S,4R,8S,9S,10S,13S,16R)-8-acetyloxy-2,3-dihydroxy-2-methoxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-methylbenzoate?
[(1R,2S,3S,4R,8S,9S,10S,13S,16R)-8-acetyloxy-2,3-dihydroxy-2-methoxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-methylbenzoate has a molecular weight of 540.65 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4R,8S,9S,10S,13S,16R)-8-acetyloxy-2,3-dihydroxy-2-methoxy-5,5,9-trimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-methylbenzoate is sourced from PubChem (CID 163867803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).