benzyl (2S)-6-methyl-2-[(2E,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-2-(2-oxo-2-piperazin-1-ylethylidene)-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate

C43H60N2O4 — CID 118722469

IUPACbenzyl (2S)-6-methyl-2-[(2E,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-2-(2-oxo-2-piperazin-1-ylethylidene)-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate
SMILESCC(C)=CCC[C@H](C(=O)OCc1ccccc1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)C/C(=C\C(=O)N2CCNCC2)C(=O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C43H60N2O4/c1-29(2)12-11-15-32(39(48)49-28-30-13-9-8-10-14-30)33-18-20-43(7)35-16-17-36-40(3,4)38(47)31(26-37(46)45-24-22-44-23-25-45)27-41(36,5)34(35)19-21-42(33,43)6/h8-10,12-14,26,32-33,36,44H,11,15-25,27-28H2,1-7H3/b31-26+/t32-,33-,36-,41+,42-,43+/m0/s1
InChIKeyZPAUOAZEFKGGHV-FHZYILRCSA-N
MW668.96 g/mol
LogP8.38
Rot. Bonds8

About benzyl (2S)-6-methyl-2-[(2E,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-2-(2-oxo-2-piperazin-1-ylethylidene)-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate

benzyl (2S)-6-methyl-2-[(2E,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-2-(2-oxo-2-piperazin-1-ylethylidene)-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate (PubChem CID 118722469) has the molecular formula C43H60N2O4 and a molecular weight of 668.96 g/mol. Its IUPAC name is benzyl (2S)-6-methyl-2-[(2E,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-2-(2-oxo-2-piperazin-1-ylethylidene)-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate.

Molecular Properties

Compound Namebenzyl (2S)-6-methyl-2-[(2E,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-2-(2-oxo-2-piperazin-1-ylethylidene)-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate
PubChem CID118722469
Molecular FormulaC43H60N2O4
Molecular Weight668.96 g/mol
Exact Mass668.46
IUPAC Namebenzyl (2S)-6-methyl-2-[(2E,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-2-(2-oxo-2-piperazin-1-ylethylidene)-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate
SMILESCC(C)=CCC[C@H](C(=O)OCc1ccccc1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)C/C(=C\C(=O)N2CCNCC2)C(=O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C43H60N2O4/c1-29(2)12-11-15-32(39(48)49-28-30-13-9-8-10-14-30)33-18-20-43(7)35-16-17-36-40(3,4)38(47)31(26-37(46)45-24-22-44-23-25-45)27-41(36,5)34(35)19-21-42(33,43)6/h8-10,12-14,26,32-33,36,44H,11,15-25,27-28H2,1-7H3/b31-26+/t32-,33-,36-,41+,42-,43+/m0/s1
InChIKeyZPAUOAZEFKGGHV-FHZYILRCSA-N
XLogP8.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.96
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (2S)-6-methyl-2-[(2E,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-2-(2-oxo-2-piperazin-1-ylethylidene)-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate with MolForge

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Related Compounds

[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-phenylmethoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-ethylpiperazine-1-carboxylate
CID 60168582
2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 71558348
[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-phenylmethoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-methylpiperazine-1-carboxylate
CID 137633381
[(6aS,6bS,8aS,11R,12aR,14aR)-4,6a,6b,8a,11,14a-hexamethyl-2-oxo-11-phenylmethoxycarbonyl-7,8,9,10,12,12a,13,14-octahydropicen-3-yl] 4-acetylpiperazine-1-carboxylate
CID 137652570
benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propan-2-ylamino)propyl]-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate
CID 56666697
benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-[3-(ethylamino)-3-oxopropyl]-3,7,10a,10b,12a-pentamethyl-6-oxo-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate
CID 56680274
benzyl (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-3,7,10a,10b,12a-pentamethyl-6-oxo-7-[3-oxo-3-(propylamino)propyl]-8-prop-1-en-2-yl-1,2,4,4a,6a,8,9,10,11,12-decahydrochrysene-3-carboxylate
CID 56680275
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
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 (1S)-4-[(1R,5aR,5bR,11bR,13bR)-3a-[[[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]amino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
CID 144944712
methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-(methylamino)ethylcarbamoyl]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
CID 67774476

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-6-methyl-2-[(2E,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-2-(2-oxo-2-piperazin-1-ylethylidene)-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate?
The IUPAC name of benzyl (2S)-6-methyl-2-[(2E,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-2-(2-oxo-2-piperazin-1-ylethylidene)-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate (CID 118722469) is benzyl (2S)-6-methyl-2-[(2E,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-2-(2-oxo-2-piperazin-1-ylethylidene)-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate.
What is the SMILES notation for benzyl (2S)-6-methyl-2-[(2E,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-2-(2-oxo-2-piperazin-1-ylethylidene)-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate?
The canonical SMILES for benzyl (2S)-6-methyl-2-[(2E,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-2-(2-oxo-2-piperazin-1-ylethylidene)-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate is CC(C)=CCC[C@H](C(=O)OCc1ccccc1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)C/C(=C\C(=O)N2CCNCC2)C(=O)C(C)(C)[C@@H]1CC3.
What is the InChIKey of benzyl (2S)-6-methyl-2-[(2E,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-2-(2-oxo-2-piperazin-1-ylethylidene)-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate?
The InChIKey is ZPAUOAZEFKGGHV-FHZYILRCSA-N. The full InChI is InChI=1S/C43H60N2O4/c1-29(2)12-11-15-32(39(48)49-28-30-13-9-8-10-14-30)33-18-20-43(7)35-16-17-36-40(3,4)38(47)31(26-37(46)45-24-22-44-23-25-45)27-41(36,5)34(35)19-21-42(33,43)6/h8-10,12-14,26,32-33,36,44H,11,15-25,27-28H2,1-7H3/b31-26+/t32-,33-,36-,41+,42-,43+/m0/s1.
What are the key properties of benzyl (2S)-6-methyl-2-[(2E,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-2-(2-oxo-2-piperazin-1-ylethylidene)-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate?
benzyl (2S)-6-methyl-2-[(2E,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-2-(2-oxo-2-piperazin-1-ylethylidene)-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate has a molecular weight of 668.96 g/mol, XLogP of 8.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-6-methyl-2-[(2E,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-2-(2-oxo-2-piperazin-1-ylethylidene)-5,6,7,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoate is sourced from PubChem (CID 118722469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).