benzyl (2S)-5-(dimethylamino)-5-oxo-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C36H51NO4 — CID 118722466

IUPACbenzyl (2S)-5-(dimethylamino)-5-oxo-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCN(C)C(=O)CC[C@H](C(=O)OCc1ccccc1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C36H51NO4/c1-33(2)29-15-14-28-27(34(29,3)20-19-30(33)38)18-22-35(4)26(17-21-36(28,35)5)25(13-16-31(39)37(6)7)32(40)41-23-24-11-9-8-10-12-24/h8-12,25-26,29H,13-23H2,1-7H3/t25-,26-,29-,34+,35-,36+/m0/s1
InChIKeyGREQHDXRBFCKJO-DPDWJHGJSA-N
MW561.81 g/mol
LogP7.53
Rot. Bonds7

About benzyl (2S)-5-(dimethylamino)-5-oxo-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate

benzyl (2S)-5-(dimethylamino)-5-oxo-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 118722466) has the molecular formula C36H51NO4 and a molecular weight of 561.81 g/mol. Its IUPAC name is benzyl (2S)-5-(dimethylamino)-5-oxo-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-5-(dimethylamino)-5-oxo-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID118722466
Molecular FormulaC36H51NO4
Molecular Weight561.81 g/mol
Exact Mass561.38
IUPAC Namebenzyl (2S)-5-(dimethylamino)-5-oxo-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCN(C)C(=O)CC[C@H](C(=O)OCc1ccccc1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C36H51NO4/c1-33(2)29-15-14-28-27(34(29,3)20-19-30(33)38)18-22-35(4)26(17-21-36(28,35)5)25(13-16-31(39)37(6)7)32(40)41-23-24-11-9-8-10-12-24/h8-12,25-26,29H,13-23H2,1-7H3/t25-,26-,29-,34+,35-,36+/m0/s1
InChIKeyGREQHDXRBFCKJO-DPDWJHGJSA-N
XLogP7.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.81
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl (2S)-5-(dimethylamino)-5-oxo-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

benzyl (2S)-5-oxo-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-piperazin-1-ylpentanoate
CID 118722464
benzyl (2S)-5-(4-methylpiperazin-1-yl)-5-oxo-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 118722465
1-O-benzyl 5-O-methyl (2S)-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanedioate
CID 118722467
benzyl (2S)-6-methyl-2-[(2E,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethylidene]-3-oxo-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate
CID 118722470
benzyl (2S)-5-amino-5-oxo-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 118722471
ethyl (3aS,4R,6aS,10aR,11aS,11bR)-2,9,10a,11-tetramethyl-1,3,7,10-tetraoxo-4-(2-phenylethyl)-4,6,6a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-5-carboxylate
CID 135034630
[(7R,13S)-7-[11-[butyl(methyl)amino]-11-oxoundecyl]-13-methyl-17-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 18667010
N-methyl-11-[(7R,13S)-13-methyl-17-oxo-3-phenylmethoxy-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-7-yl]undecanamide
CID 53824406
(2S)-N,N,2-trimethyl-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-7,9,13-trimethyl-16-phenylmethoxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butanamide
CID 141517127
benzyl (2S)-5-(dimethylamino)-5-oxo-2-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 170676116

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-(dimethylamino)-5-oxo-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of benzyl (2S)-5-(dimethylamino)-5-oxo-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 118722466) is benzyl (2S)-5-(dimethylamino)-5-oxo-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for benzyl (2S)-5-(dimethylamino)-5-oxo-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for benzyl (2S)-5-(dimethylamino)-5-oxo-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate is CN(C)C(=O)CC[C@H](C(=O)OCc1ccccc1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3.
What is the InChIKey of benzyl (2S)-5-(dimethylamino)-5-oxo-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is GREQHDXRBFCKJO-DPDWJHGJSA-N. The full InChI is InChI=1S/C36H51NO4/c1-33(2)29-15-14-28-27(34(29,3)20-19-30(33)38)18-22-35(4)26(17-21-36(28,35)5)25(13-16-31(39)37(6)7)32(40)41-23-24-11-9-8-10-12-24/h8-12,25-26,29H,13-23H2,1-7H3/t25-,26-,29-,34+,35-,36+/m0/s1.
What are the key properties of benzyl (2S)-5-(dimethylamino)-5-oxo-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
benzyl (2S)-5-(dimethylamino)-5-oxo-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 561.81 g/mol, XLogP of 7.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-(dimethylamino)-5-oxo-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 118722466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).