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

C44H62N2O4 — CID 118722470

IUPACbenzyl (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
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)N2CCN(C)CC2)C(=O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C44H62N2O4/c1-30(2)13-12-16-33(40(49)50-29-31-14-10-9-11-15-31)34-19-21-44(7)36-17-18-37-41(3,4)39(48)32(27-38(47)46-25-23-45(8)24-26-46)28-42(37,5)35(36)20-22-43(34,44)6/h9-11,13-15,27,33-34,37H,12,16-26,28-29H2,1-8H3/b32-27+/t33-,34-,37-,42+,43-,44+/m0/s1
InChIKeyJYCVZGFAOWIUFR-NDMFYWIGSA-N
MW682.99 g/mol
LogP8.72
Rot. Bonds8

About 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

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 (PubChem CID 118722470) has the molecular formula C44H62N2O4 and a molecular weight of 682.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID118722470
Molecular FormulaC44H62N2O4
Molecular Weight682.99 g/mol
Exact Mass682.47
IUPAC Namebenzyl (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
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)N2CCN(C)CC2)C(=O)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C44H62N2O4/c1-30(2)13-12-16-33(40(49)50-29-31-14-10-9-11-15-31)34-19-21-44(7)36-17-18-37-41(3,4)39(48)32(27-38(47)46-25-23-45(8)24-26-46)28-42(37,5)35(36)20-22-43(34,44)6/h9-11,13-15,27,33-34,37H,12,16-26,28-29H2,1-8H3/b32-27+/t33-,34-,37-,42+,43-,44+/m0/s1
InChIKeyJYCVZGFAOWIUFR-NDMFYWIGSA-N
XLogP8.72
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.99
LogP ≤ 58.72
H-Bond Donors ≤ 50
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-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 with MolForge

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Related Compounds

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
[(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 (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-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
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-phenylmethoxycarbonyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 4-(2-chloroacetyl)piperazine-1-carboxylate
CID 178313678
o-Acetyl-N-cbz-16-oxo-dihydro-solasodine
CID 604692
3-O-Acetyl-N-benzyloxycarbonyl-16-oxo-tetrahydrosolasodine
CID 563189
[(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

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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)N2CCN(C)CC2)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-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?
The InChIKey is JYCVZGFAOWIUFR-NDMFYWIGSA-N. The full InChI is InChI=1S/C44H62N2O4/c1-30(2)13-12-16-33(40(49)50-29-31-14-10-9-11-15-31)34-19-21-44(7)36-17-18-37-41(3,4)39(48)32(27-38(47)46-25-23-45(8)24-26-46)28-42(37,5)35(36)20-22-43(34,44)6/h9-11,13-15,27,33-34,37H,12,16-26,28-29H2,1-8H3/b32-27+/t33-,34-,37-,42+,43-,44+/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-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?
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 has a molecular weight of 682.99 g/mol, XLogP of 8.72, 8 rotatable bonds, 0 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-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 is sourced from PubChem (CID 118722470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).