benzyl 2-[1-[(8R,9S,10S,13S,14S)-3-acetyloxy-16-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]ethyl]-5-methylpiperidine-1-carboxylate

C37H55NO5 — CID 57374482

IUPACbenzyl 2-[1-[(8R,9S,10S,13S,14S)-3-acetyloxy-16-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]ethyl]-5-methylpiperidine-1-carboxylate
SMILESCC(=O)OC1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(C)C4CCC(C)CN4C(=O)OCc4ccccc4)C(O)C[C@@H]32)C1
InChIInChI=1S/C37H55NO5/c1-23-11-14-32(38(21-23)35(41)42-22-26-9-7-6-8-10-26)24(2)34-33(40)20-31-29-13-12-27-19-28(43-25(3)39)15-17-36(27,4)30(29)16-18-37(31,34)5/h6-10,23-24,27-34,40H,11-22H2,1-5H3/t23?,24?,27?,28?,29-,30+,31+,32?,33?,34?,36+,37+/m1/s1
InChIKeyUZLPZKDWPZDJGF-UTBOUIMRSA-N
MW593.85 g/mol
LogP7.62
Rot. Bonds5

About benzyl 2-[1-[(8R,9S,10S,13S,14S)-3-acetyloxy-16-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]ethyl]-5-methylpiperidine-1-carboxylate

benzyl 2-[1-[(8R,9S,10S,13S,14S)-3-acetyloxy-16-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]ethyl]-5-methylpiperidine-1-carboxylate (PubChem CID 57374482) has the molecular formula C37H55NO5 and a molecular weight of 593.85 g/mol. Its IUPAC name is benzyl 2-[1-[(8R,9S,10S,13S,14S)-3-acetyloxy-16-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]ethyl]-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[1-[(8R,9S,10S,13S,14S)-3-acetyloxy-16-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]ethyl]-5-methylpiperidine-1-carboxylate
PubChem CID57374482
Molecular FormulaC37H55NO5
Molecular Weight593.85 g/mol
Exact Mass593.41
IUPAC Namebenzyl 2-[1-[(8R,9S,10S,13S,14S)-3-acetyloxy-16-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]ethyl]-5-methylpiperidine-1-carboxylate
SMILESCC(=O)OC1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(C)C4CCC(C)CN4C(=O)OCc4ccccc4)C(O)C[C@@H]32)C1
InChIInChI=1S/C37H55NO5/c1-23-11-14-32(38(21-23)35(41)42-22-26-9-7-6-8-10-26)24(2)34-33(40)20-31-29-13-12-27-19-28(43-25(3)39)15-17-36(27,4)30(29)16-18-37(31,34)5/h6-10,23-24,27-34,40H,11-22H2,1-5H3/t23?,24?,27?,28?,29-,30+,31+,32?,33?,34?,36+,37+/m1/s1
InChIKeyUZLPZKDWPZDJGF-UTBOUIMRSA-N
XLogP7.62
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.85
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[1-[(8R,9S,10S,13S,14S)-3-acetyloxy-16-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]ethyl]-5-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

benzyl 2-[1-[(8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidine-1-carboxylate
CID 22215114
[(3S,5R,8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162813555
[(3R,5S,8R,9S,10S,13S,14S,17S)-10,13,17-trimethyl-17-(2-phenylethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566323
benzyl (2S,5R)-2-(aminomethyl)-5-methylpiperidine-1-carboxylate
CID 125117276
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
[16-acetyloxy-17-[(1E)-1-(1,5-dimethylpiperidin-2-ylidene)ethyl]-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 5363177
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
[(3S,5R,8R,9S,10S,13R,14R)-10,13-dimethyl-17-(2-phenylethenyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868030
[(8R,9S,10S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5,5-diphenylpentan-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] acetate
CID 57373472
[(3R,5R,8R,9R,10S,13R,14S,17S)-17-[(2R)-5,5-diphenylpent-4-en-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] acetate
CID 124899816
(3S,5S,8S,9S,10S,13S,14R,17S)-10,13-dimethyl-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868913
[(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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-[(8R,9S,10S,13S,14S)-3-acetyloxy-16-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]ethyl]-5-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl 2-[1-[(8R,9S,10S,13S,14S)-3-acetyloxy-16-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]ethyl]-5-methylpiperidine-1-carboxylate (CID 57374482) is benzyl 2-[1-[(8R,9S,10S,13S,14S)-3-acetyloxy-16-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]ethyl]-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[1-[(8R,9S,10S,13S,14S)-3-acetyloxy-16-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]ethyl]-5-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 2-[1-[(8R,9S,10S,13S,14S)-3-acetyloxy-16-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]ethyl]-5-methylpiperidine-1-carboxylate is CC(=O)OC1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(C)C4CCC(C)CN4C(=O)OCc4ccccc4)C(O)C[C@@H]32)C1.
What is the InChIKey of benzyl 2-[1-[(8R,9S,10S,13S,14S)-3-acetyloxy-16-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]ethyl]-5-methylpiperidine-1-carboxylate?
The InChIKey is UZLPZKDWPZDJGF-UTBOUIMRSA-N. The full InChI is InChI=1S/C37H55NO5/c1-23-11-14-32(38(21-23)35(41)42-22-26-9-7-6-8-10-26)24(2)34-33(40)20-31-29-13-12-27-19-28(43-25(3)39)15-17-36(27,4)30(29)16-18-37(31,34)5/h6-10,23-24,27-34,40H,11-22H2,1-5H3/t23?,24?,27?,28?,29-,30+,31+,32?,33?,34?,36+,37+/m1/s1.
What are the key properties of benzyl 2-[1-[(8R,9S,10S,13S,14S)-3-acetyloxy-16-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]ethyl]-5-methylpiperidine-1-carboxylate?
benzyl 2-[1-[(8R,9S,10S,13S,14S)-3-acetyloxy-16-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]ethyl]-5-methylpiperidine-1-carboxylate has a molecular weight of 593.85 g/mol, XLogP of 7.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-[(8R,9S,10S,13S,14S)-3-acetyloxy-16-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]ethyl]-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 57374482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).