[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[(4-methylbenzoyl)amino]acetate

C28H33NO4 — CID 144774212

IUPAC[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[(4-methylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)O[C@H]2CCC3C4CCc5cc(O)ccc5C4CC[C@@]32C)cc1
InChIInChI=1S/C28H33NO4/c1-17-3-5-18(6-4-17)27(32)29-16-26(31)33-25-12-11-24-23-9-7-19-15-20(30)8-10-21(19)22(23)13-14-28(24,25)2/h3-6,8,10,15,22-25,30H,7,9,11-14,16H2,1-2H3,(H,29,32)/t22?,23?,24?,25-,28-/m0/s1
InChIKeyWYBNCDUIDYUROI-RPJHMFOSSA-N
MW447.58 g/mol
LogP4.90
Rot. Bonds4

About [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[(4-methylbenzoyl)amino]acetate

[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[(4-methylbenzoyl)amino]acetate (PubChem CID 144774212) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[(4-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[(4-methylbenzoyl)amino]acetate
PubChem CID144774212
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Name[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[(4-methylbenzoyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)O[C@H]2CCC3C4CCc5cc(O)ccc5C4CC[C@@]32C)cc1
InChIInChI=1S/C28H33NO4/c1-17-3-5-18(6-4-17)27(32)29-16-26(31)33-25-12-11-24-23-9-7-19-15-20(30)8-10-21(19)22(23)13-14-28(24,25)2/h3-6,8,10,15,22-25,30H,7,9,11-14,16H2,1-2H3,(H,29,32)/t22?,23?,24?,25-,28-/m0/s1
InChIKeyWYBNCDUIDYUROI-RPJHMFOSSA-N
XLogP4.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[(4-methylbenzoyl)amino]acetate with MolForge

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Related Compounds

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
[(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,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) 2,2-dimethylpropanoate
CID 85170411
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate
CID 4028411
[(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
(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
[(17S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 144967019
[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-3-enoate
CID 154095482
(3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate
CID 123778437
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(4-sulfamoylphenoxy)acetate
CID 123691663

Frequently Asked Questions

What is the IUPAC name of [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[(4-methylbenzoyl)amino]acetate?
The IUPAC name of [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[(4-methylbenzoyl)amino]acetate (CID 144774212) is [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[(4-methylbenzoyl)amino]acetate.
What is the SMILES notation for [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[(4-methylbenzoyl)amino]acetate?
The canonical SMILES for [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[(4-methylbenzoyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)O[C@H]2CCC3C4CCc5cc(O)ccc5C4CC[C@@]32C)cc1.
What is the InChIKey of [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[(4-methylbenzoyl)amino]acetate?
The InChIKey is WYBNCDUIDYUROI-RPJHMFOSSA-N. The full InChI is InChI=1S/C28H33NO4/c1-17-3-5-18(6-4-17)27(32)29-16-26(31)33-25-12-11-24-23-9-7-19-15-20(30)8-10-21(19)22(23)13-14-28(24,25)2/h3-6,8,10,15,22-25,30H,7,9,11-14,16H2,1-2H3,(H,29,32)/t22?,23?,24?,25-,28-/m0/s1.
What are the key properties of [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[(4-methylbenzoyl)amino]acetate?
[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[(4-methylbenzoyl)amino]acetate has a molecular weight of 447.58 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[(4-methylbenzoyl)amino]acetate is sourced from PubChem (CID 144774212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).