methyl (2S,4R,5R,6R,7R,11S,14S)-5,14-diacetyloxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate

C25H36O7 — CID 10297542

IUPACmethyl (2S,4R,5R,6R,7R,11S,14S)-5,14-diacetyloxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](OC(C)=O)[C@H]2O[C@]23C2CCC4C[C@@H](OC(C)=O)CC[C@]4(C)C2CC[C@]13C
InChIInChI=1S/C25H36O7/c1-13(26)30-16-8-10-23(3)15(12-16)6-7-18-17(23)9-11-24(4)19(22(28)29-5)20(31-14(2)27)21-25(18,24)32-21/h15-21H,6-12H2,1-5H3/t15?,16-,17?,18?,19+,20+,21+,23-,24+,25+/m0/s1
InChIKeyYCJJLECEFGRRFZ-GAOQCAMGSA-N
MW448.56 g/mol
LogP3.42
Rot. Bonds3

About methyl (2S,4R,5R,6R,7R,11S,14S)-5,14-diacetyloxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate

methyl (2S,4R,5R,6R,7R,11S,14S)-5,14-diacetyloxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate (PubChem CID 10297542) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is methyl (2S,4R,5R,6R,7R,11S,14S)-5,14-diacetyloxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5R,6R,7R,11S,14S)-5,14-diacetyloxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate
PubChem CID10297542
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Namemethyl (2S,4R,5R,6R,7R,11S,14S)-5,14-diacetyloxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](OC(C)=O)[C@H]2O[C@]23C2CCC4C[C@@H](OC(C)=O)CC[C@]4(C)C2CC[C@]13C
InChIInChI=1S/C25H36O7/c1-13(26)30-16-8-10-23(3)15(12-16)6-7-18-17(23)9-11-24(4)19(22(28)29-5)20(31-14(2)27)21-25(18,24)32-21/h15-21H,6-12H2,1-5H3/t15?,16-,17?,18?,19+,20+,21+,23-,24+,25+/m0/s1
InChIKeyYCJJLECEFGRRFZ-GAOQCAMGSA-N
XLogP3.42
TPSA91.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (2S,4R,5R,6R,7R,11S,14S)-5,14-diacetyloxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate with MolForge

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Related Compounds

methyl 5,14-diacetyloxy-16-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate
CID 4678001
[(1R,2S,4R,5R,6S,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(1-oxobut-2-en-2-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 162856049
[14-hydroxy-7,11-dimethyl-6-(1-oxobut-2-en-2-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 162856048
4-O-[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 1-O-methyl butanedioate
CID 163037743
[(1R,2S,4R,5R,6R,7R,10S,11S,14R,16R)-14-acetamido-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 71726248
[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11110858
3-acetyloxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 5043208
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 11969542
(3S,5R,8R,9S,10S,13R,14S,17S)-3-acetyloxy-14-(aminomethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70520651
[7,11-dimethyl-6-(6-oxopyran-3-yl)-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 73231615
[4a,6a,10a-trimethyl-7-(6-oxopyran-3-yl)-2,3,4,4b,5,6,7,8,9,10,10b,11,12,12a-tetradecahydro-1H-chrysen-2-yl] acetate
CID 170712617

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,5R,6R,7R,11S,14S)-5,14-diacetyloxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate?
The IUPAC name of methyl (2S,4R,5R,6R,7R,11S,14S)-5,14-diacetyloxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate (CID 10297542) is methyl (2S,4R,5R,6R,7R,11S,14S)-5,14-diacetyloxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate.
What is the SMILES notation for methyl (2S,4R,5R,6R,7R,11S,14S)-5,14-diacetyloxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate?
The canonical SMILES for methyl (2S,4R,5R,6R,7R,11S,14S)-5,14-diacetyloxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate is COC(=O)[C@H]1[C@@H](OC(C)=O)[C@H]2O[C@]23C2CCC4C[C@@H](OC(C)=O)CC[C@]4(C)C2CC[C@]13C.
What is the InChIKey of methyl (2S,4R,5R,6R,7R,11S,14S)-5,14-diacetyloxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate?
The InChIKey is YCJJLECEFGRRFZ-GAOQCAMGSA-N. The full InChI is InChI=1S/C25H36O7/c1-13(26)30-16-8-10-23(3)15(12-16)6-7-18-17(23)9-11-24(4)19(22(28)29-5)20(31-14(2)27)21-25(18,24)32-21/h15-21H,6-12H2,1-5H3/t15?,16-,17?,18?,19+,20+,21+,23-,24+,25+/m0/s1.
What are the key properties of methyl (2S,4R,5R,6R,7R,11S,14S)-5,14-diacetyloxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate?
methyl (2S,4R,5R,6R,7R,11S,14S)-5,14-diacetyloxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate has a molecular weight of 448.56 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,5R,6R,7R,11S,14S)-5,14-diacetyloxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate is sourced from PubChem (CID 10297542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).