(1S,4S,5R,9S,10R,13R,15S,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C27H38O6 — CID 124893131

IUPAC(1S,4S,5R,9S,10R,13R,15S,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@@]3([C@H]1OC(=O)/C(C)=C\C)[C@H]2OC(C)=O
InChIInChI=1S/C27H38O6/c1-7-15(2)23(29)33-21-16(3)18-9-10-20-25(5)12-8-13-26(6,24(30)31)19(25)11-14-27(20,21)22(18)32-17(4)28/h7,18-22H,3,8-14H2,1-2,4-6H3,(H,30,31)/b15-7-/t18-,19+,20-,21+,22+,25-,26-,27-/m1/s1
InChIKeyALSZHZPQTCVXIR-YJPIOGAISA-N
MW458.60 g/mol
LogP5.07
Rot. Bonds4

About (1S,4S,5R,9S,10R,13R,15S,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1S,4S,5R,9S,10R,13R,15S,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 124893131) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is (1S,4S,5R,9S,10R,13R,15S,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,9S,10R,13R,15S,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID124893131
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Name(1S,4S,5R,9S,10R,13R,15S,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@@]3([C@H]1OC(=O)/C(C)=C\C)[C@H]2OC(C)=O
InChIInChI=1S/C27H38O6/c1-7-15(2)23(29)33-21-16(3)18-9-10-20-25(5)12-8-13-26(6,24(30)31)19(25)11-14-27(20,21)22(18)32-17(4)28/h7,18-22H,3,8-14H2,1-2,4-6H3,(H,30,31)/b15-7-/t18-,19+,20-,21+,22+,25-,26-,27-/m1/s1
InChIKeyALSZHZPQTCVXIR-YJPIOGAISA-N
XLogP5.07
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,4S,5R,9S,10R,13R,15S,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

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Related Compounds

(1S,4R,5R,9S,10R,13S,15R,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 38349475
(1S,4R,5R,9S,10S,13S,15S,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 51693053
2-acetyloxy-5,9-dimethyl-15-(2-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162896313
(1S,4R,5R,9S,10S,13S,15R)-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 51693890
5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 5477845
(1R,4R,5R,9S,10R,13S,15R)-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124871290
5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;5,9-dimethyl-14-methylidene-15-prop-1-en-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162014101
(1'R,2S,4'S,5'S,9'S,10'S,13'R,15'R)-5',9'-dimethyl-15'-[(Z)-2-methylbut-2-enoyl]oxyspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid
CID 162902282
16-acetyloxy-14-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 162988179
5,9-dimethyl-14-methylidene-15-prop-1-en-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 118547739
15-ethoxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 123463980
methyl (1R,2R,3S,4S,5R,9S,10S,13R)-2,3,16-triacetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 23252745

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9S,10R,13R,15S,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1S,4S,5R,9S,10R,13R,15S,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 124893131) is (1S,4S,5R,9S,10R,13R,15S,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,9S,10R,13R,15S,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1S,4S,5R,9S,10R,13R,15S,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1[C@H]2CC[C@@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@@]3([C@H]1OC(=O)/C(C)=C\C)[C@H]2OC(C)=O.
What is the InChIKey of (1S,4S,5R,9S,10R,13R,15S,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is ALSZHZPQTCVXIR-YJPIOGAISA-N. The full InChI is InChI=1S/C27H38O6/c1-7-15(2)23(29)33-21-16(3)18-9-10-20-25(5)12-8-13-26(6,24(30)31)19(25)11-14-27(20,21)22(18)32-17(4)28/h7,18-22H,3,8-14H2,1-2,4-6H3,(H,30,31)/b15-7-/t18-,19+,20-,21+,22+,25-,26-,27-/m1/s1.
What are the key properties of (1S,4S,5R,9S,10R,13R,15S,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1S,4S,5R,9S,10R,13R,15S,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 458.60 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9S,10R,13R,15S,16S)-16-acetyloxy-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 124893131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).