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

C35H51NO4 — CID 22215114

IUPACbenzyl 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
SMILESCC1CCC(C(C)[C@H]2C(=O)C[C@H]3[C@@H]4CCC5CC(O)CC[C@]5(C)[C@H]4CC[C@]23C)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C35H51NO4/c1-22-10-13-30(36(20-22)33(39)40-21-24-8-6-5-7-9-24)23(2)32-31(38)19-29-27-12-11-25-18-26(37)14-16-34(25,3)28(27)15-17-35(29,32)4/h5-9,22-23,25-30,32,37H,10-21H2,1-4H3/t22?,23?,25?,26?,27-,28+,29+,30?,32+,34+,35+/m1/s1
InChIKeyCXCOKBFGSLGUFP-XKOKXIRISA-N
MW549.80 g/mol
LogP7.26
Rot. Bonds4

About 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

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 (PubChem CID 22215114) has the molecular formula C35H51NO4 and a molecular weight of 549.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID22215114
Molecular FormulaC35H51NO4
Molecular Weight549.80 g/mol
Exact Mass549.38
IUPAC Namebenzyl 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
SMILESCC1CCC(C(C)[C@H]2C(=O)C[C@H]3[C@@H]4CCC5CC(O)CC[C@]5(C)[C@H]4CC[C@]23C)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C35H51NO4/c1-22-10-13-30(36(20-22)33(39)40-21-24-8-6-5-7-9-24)23(2)32-31(38)19-29-27-12-11-25-18-26(37)14-16-34(25,3)28(27)15-17-35(29,32)4/h5-9,22-23,25-30,32,37H,10-21H2,1-4H3/t22?,23?,25?,26?,27-,28+,29+,30?,32+,34+,35+/m1/s1
InChIKeyCXCOKBFGSLGUFP-XKOKXIRISA-N
XLogP7.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.80
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
6-[(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]-2-methyl-5-oxoheptanoic acid
CID 91692497
(2R,6S)-6-[(3S,5S,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]-2-methyl-5-oxoheptanoic acid
CID 99574473
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
(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-5-phenylmethoxypentan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 174877523
benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12bS)-3-hydroxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate
CID 166725782
benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,12aS,12bS)-3-hydroxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate
CID 90138831
(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-17-[(2S,6S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 91826563
benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-hydroxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-methoxy-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate
CID 159096971
benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3',6',10,11b-tetramethyl-3-methylsulfonyloxyspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate
CID 158577040
benzyl (4R)-4-[(3R,5R,10S,12S,13R)-3,12-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 166684247
benzyl 4-(3,12-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 21271940

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC(C(C)[C@H]2C(=O)C[C@H]3[C@@H]4CCC5CC(O)CC[C@]5(C)[C@H]4CC[C@]23C)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 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?
The InChIKey is CXCOKBFGSLGUFP-XKOKXIRISA-N. The full InChI is InChI=1S/C35H51NO4/c1-22-10-13-30(36(20-22)33(39)40-21-24-8-6-5-7-9-24)23(2)32-31(38)19-29-27-12-11-25-18-26(37)14-16-34(25,3)28(27)15-17-35(29,32)4/h5-9,22-23,25-30,32,37H,10-21H2,1-4H3/t22?,23?,25?,26?,27-,28+,29+,30?,32+,34+,35+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 549.80 g/mol, XLogP of 7.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22215114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).