benzyl (2S)-1-[2-[[(3R,5S,8R,9S,10S,13S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]pyrrolidine-2-carboxylate

C36H51NO5 — CID 170223793

IUPACbenzyl (2S)-1-[2-[[(3R,5S,8R,9S,10S,13S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
SMILESCC(=O)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@](C)(OC(=O)CN5CCC[C@H]5C(=O)OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C36H51NO5/c1-24(38)28-14-15-29-27-13-12-26-21-34(2,18-19-35(26,3)30(27)16-17-36(28,29)4)42-32(39)22-37-20-8-11-31(37)33(40)41-23-25-9-6-5-7-10-25/h5-7,9-10,26-31H,8,11-23H2,1-4H3/t26-,27-,28+,29?,30-,31-,34+,35-,36+/m0/s1
InChIKeyFOJRCSMFAOLSHV-YIFLGDMTSA-N
MW577.81 g/mol
LogP6.74
Rot. Bonds7

About benzyl (2S)-1-[2-[[(3R,5S,8R,9S,10S,13S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[2-[[(3R,5S,8R,9S,10S,13S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]pyrrolidine-2-carboxylate (PubChem CID 170223793) has the molecular formula C36H51NO5 and a molecular weight of 577.81 g/mol. Its IUPAC name is benzyl (2S)-1-[2-[[(3R,5S,8R,9S,10S,13S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[2-[[(3R,5S,8R,9S,10S,13S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
PubChem CID170223793
Molecular FormulaC36H51NO5
Molecular Weight577.81 g/mol
Exact Mass577.38
IUPAC Namebenzyl (2S)-1-[2-[[(3R,5S,8R,9S,10S,13S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
SMILESCC(=O)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@](C)(OC(=O)CN5CCC[C@H]5C(=O)OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C36H51NO5/c1-24(38)28-14-15-29-27-13-12-26-21-34(2,18-19-35(26,3)30(27)16-17-36(28,29)4)42-32(39)22-37-20-8-11-31(37)33(40)41-23-25-9-6-5-7-10-25/h5-7,9-10,26-31H,8,11-23H2,1-4H3/t26-,27-,28+,29?,30-,31-,34+,35-,36+/m0/s1
InChIKeyFOJRCSMFAOLSHV-YIFLGDMTSA-N
XLogP6.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.81
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl (2S)-1-[2-[[(3R,5S,8R,9S,10S,13S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(phenylmethoxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 68946835
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopent-3-en-1-ylpropanoate
CID 156845751
[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoate
CID 170223961
sodium 4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoate
CID 118110097
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(2-phenylethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10740933
[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-methyl-2-[2-[methyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxypropanoate;molecular hydrogen
CID 169192138
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-(2-hydroxyethylamino)acetate
CID 176618131
benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 59607548
ethyl (2S)-1-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-2-carboxylate
CID 138628046
1-[(3R,5R,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-phenylethanone
CID 166762989
benzyl (2S)-2-[[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 99652280
benzyl (2S)-2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-3-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]carbamoyl]pyrrolidine-1-carboxylate
CID 99573883

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[2-[[(3R,5S,8R,9S,10S,13S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[2-[[(3R,5S,8R,9S,10S,13S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]pyrrolidine-2-carboxylate (CID 170223793) is benzyl (2S)-1-[2-[[(3R,5S,8R,9S,10S,13S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[2-[[(3R,5S,8R,9S,10S,13S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[2-[[(3R,5S,8R,9S,10S,13S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]pyrrolidine-2-carboxylate is CC(=O)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@](C)(OC(=O)CN5CCC[C@H]5C(=O)OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of benzyl (2S)-1-[2-[[(3R,5S,8R,9S,10S,13S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]pyrrolidine-2-carboxylate?
The InChIKey is FOJRCSMFAOLSHV-YIFLGDMTSA-N. The full InChI is InChI=1S/C36H51NO5/c1-24(38)28-14-15-29-27-13-12-26-21-34(2,18-19-35(26,3)30(27)16-17-36(28,29)4)42-32(39)22-37-20-8-11-31(37)33(40)41-23-25-9-6-5-7-10-25/h5-7,9-10,26-31H,8,11-23H2,1-4H3/t26-,27-,28+,29?,30-,31-,34+,35-,36+/m0/s1.
What are the key properties of benzyl (2S)-1-[2-[[(3R,5S,8R,9S,10S,13S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[2-[[(3R,5S,8R,9S,10S,13S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]pyrrolidine-2-carboxylate has a molecular weight of 577.81 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[2-[[(3R,5S,8R,9S,10S,13S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 170223793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).