[(13S,17S)-13-methyl-3-tritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate

C20H26O3 — CID 140822304

IUPAC[(13S,17S)-13-methyl-3-tritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate
SMILES[3H]c1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(=O)CO
InChIInChI=1S/C20H26O3/c1-20-11-10-15-14-5-3-2-4-13(14)6-7-16(15)17(20)8-9-18(20)23-19(22)12-21/h2-5,15-18,21H,6-12H2,1H3/t15?,16?,17?,18-,20-/m0/s1/i2T
InChIKeyLFNAQNDTIFMGCY-PUEAAPNSSA-N
MW316.43 g/mol
LogP3.45
Rot. Bonds2

About [(13S,17S)-13-methyl-3-tritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate

[(13S,17S)-13-methyl-3-tritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate (PubChem CID 140822304) has the molecular formula C20H26O3 and a molecular weight of 316.43 g/mol. Its IUPAC name is [(13S,17S)-13-methyl-3-tritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate.

Molecular Properties

Compound Name[(13S,17S)-13-methyl-3-tritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate
PubChem CID140822304
Molecular FormulaC20H26O3
Molecular Weight316.43 g/mol
Exact Mass316.20
IUPAC Name[(13S,17S)-13-methyl-3-tritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate
SMILES[3H]c1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(=O)CO
InChIInChI=1S/C20H26O3/c1-20-11-10-15-14-5-3-2-4-13(14)6-7-16(15)17(20)8-9-18(20)23-19(22)12-21/h2-5,15-18,21H,6-12H2,1H3/t15?,16?,17?,18-,20-/m0/s1/i2T
InChIKeyLFNAQNDTIFMGCY-PUEAAPNSSA-N
XLogP3.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(13S,17S)-13-methyl-3-tritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate with MolForge

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Related Compounds

[(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate
CID 131741805
4-[[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 124868010
17-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 168918043
[(8S,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 7060996
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate
CID 4079593
[(8S,9R,13S,14R,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate
CID 3246103
(3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate
CID 123778437
[(8R,9S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
CID 130324494
[(8S,9R,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] octadecanoate
CID 163007926
[(17S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 144967019
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 169440017
2-[(8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 175889548

Frequently Asked Questions

What is the IUPAC name of [(13S,17S)-13-methyl-3-tritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate?
The IUPAC name of [(13S,17S)-13-methyl-3-tritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate (CID 140822304) is [(13S,17S)-13-methyl-3-tritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate.
What is the SMILES notation for [(13S,17S)-13-methyl-3-tritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate?
The canonical SMILES for [(13S,17S)-13-methyl-3-tritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate is [3H]c1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(=O)CO.
What is the InChIKey of [(13S,17S)-13-methyl-3-tritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate?
The InChIKey is LFNAQNDTIFMGCY-PUEAAPNSSA-N. The full InChI is InChI=1S/C20H26O3/c1-20-11-10-15-14-5-3-2-4-13(14)6-7-16(15)17(20)8-9-18(20)23-19(22)12-21/h2-5,15-18,21H,6-12H2,1H3/t15?,16?,17?,18-,20-/m0/s1/i2T.
What are the key properties of [(13S,17S)-13-methyl-3-tritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate?
[(13S,17S)-13-methyl-3-tritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate has a molecular weight of 316.43 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,17S)-13-methyl-3-tritio-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate is sourced from PubChem (CID 140822304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).