methyl (4R)-4-[(1S,5R,11R,13S)-11-hydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoate

C26H44O3 — CID 145177268

IUPACmethyl (4R)-4-[(1S,5R,11R,13S)-11-hydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoate
SMILESCOC(=O)CC[C@@H](C)C1CCC2C3C(O)C[C@H]4CCCC[C@@](C)(C4)C3CC[C@@]21C
InChIInChI=1S/C26H44O3/c1-17(8-11-23(28)29-4)19-9-10-21-24-20(12-14-26(19,21)3)25(2)13-6-5-7-18(16-25)15-22(24)27/h17-22,24,27H,5-16H2,1-4H3/t17-,18-,19?,20?,21?,22?,24?,25+,26-/m1/s1
InChIKeyILDKOUTZVXUEMC-BSMMOZNBSA-N
MW404.64 g/mol
LogP5.99
Rot. Bonds4

About methyl (4R)-4-[(1S,5R,11R,13S)-11-hydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoate

methyl (4R)-4-[(1S,5R,11R,13S)-11-hydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoate (PubChem CID 145177268) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is methyl (4R)-4-[(1S,5R,11R,13S)-11-hydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(1S,5R,11R,13S)-11-hydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoate
PubChem CID145177268
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Namemethyl (4R)-4-[(1S,5R,11R,13S)-11-hydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoate
SMILESCOC(=O)CC[C@@H](C)C1CCC2C3C(O)C[C@H]4CCCC[C@@](C)(C4)C3CC[C@@]21C
InChIInChI=1S/C26H44O3/c1-17(8-11-23(28)29-4)19-9-10-21-24-20(12-14-26(19,21)3)25(2)13-6-5-7-18(16-25)15-22(24)27/h17-22,24,27H,5-16H2,1-4H3/t17-,18-,19?,20?,21?,22?,24?,25+,26-/m1/s1
InChIKeyILDKOUTZVXUEMC-BSMMOZNBSA-N
XLogP5.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (4R)-4-[(1S,5R,11R,13S)-11-hydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoate with MolForge

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Related Compounds

methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 134298206
methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 13229461
methyl 4-[(10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 146158549
methyl (4R)-4-[(2R,3S,5R,7S,8R,9S,10S,13R,14S,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 156787326
(4R)-4-[(1S,2S,5R,6R,9S,10R,11S,13R,15R)-11,15-dihydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoic acid
CID 163791400
methyl (4R)-4-[(7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 170987639
methyl (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 23253225
methyl (4R)-4-[(3S,5R,7R,10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 118000017
methyl (4R)-4-[(3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 14445280
methyl (4R)-4-[(3R,7R,10S,13R,17R)-7-hydroxy-3-[[5-[[(3S,7S,10S,13R,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoyl]amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 130433307
methyl 4-(3-ethoxycarbonyloxy-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 14410147
methyl (4R)-4-[(3S,5S,7R,10S,13R)-3-(2-aminoethylamino)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 58665710

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(1S,5R,11R,13S)-11-hydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoate?
The IUPAC name of methyl (4R)-4-[(1S,5R,11R,13S)-11-hydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoate (CID 145177268) is methyl (4R)-4-[(1S,5R,11R,13S)-11-hydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(1S,5R,11R,13S)-11-hydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(1S,5R,11R,13S)-11-hydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoate is COC(=O)CC[C@@H](C)C1CCC2C3C(O)C[C@H]4CCCC[C@@](C)(C4)C3CC[C@@]21C.
What is the InChIKey of methyl (4R)-4-[(1S,5R,11R,13S)-11-hydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoate?
The InChIKey is ILDKOUTZVXUEMC-BSMMOZNBSA-N. The full InChI is InChI=1S/C26H44O3/c1-17(8-11-23(28)29-4)19-9-10-21-24-20(12-14-26(19,21)3)25(2)13-6-5-7-18(16-25)15-22(24)27/h17-22,24,27H,5-16H2,1-4H3/t17-,18-,19?,20?,21?,22?,24?,25+,26-/m1/s1.
What are the key properties of methyl (4R)-4-[(1S,5R,11R,13S)-11-hydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoate?
methyl (4R)-4-[(1S,5R,11R,13S)-11-hydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoate has a molecular weight of 404.64 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(1S,5R,11R,13S)-11-hydroxy-1,5-dimethyl-6-tetracyclo[11.4.1.02,10.05,9]octadecanyl]pentanoate is sourced from PubChem (CID 145177268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).