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

C39H56N2O4 — CID 118722465

IUPACbenzyl (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
SMILESCN1CCN(C(=O)CC[C@H](C(=O)OCc2ccccc2)[C@@H]2CC[C@]3(C)C4=C(CC[C@@]23C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC4)CC1
InChIInChI=1S/C39H56N2O4/c1-36(2)32-14-13-31-30(37(32,3)19-18-33(36)42)17-21-38(4)29(16-20-39(31,38)5)28(35(44)45-26-27-10-8-7-9-11-27)12-15-34(43)41-24-22-40(6)23-25-41/h7-11,28-29,32H,12-26H2,1-6H3/t28-,29-,32-,37+,38-,39+/m0/s1
InChIKeyBIHNHFNGEVDIAG-OTSUJLJCSA-N
MW616.89 g/mol
LogP7.22
Rot. Bonds7

About 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

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 (PubChem CID 118722465) has the molecular formula C39H56N2O4 and a molecular weight of 616.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID118722465
Molecular FormulaC39H56N2O4
Molecular Weight616.89 g/mol
Exact Mass616.42
IUPAC Namebenzyl (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
SMILESCN1CCN(C(=O)CC[C@H](C(=O)OCc2ccccc2)[C@@H]2CC[C@]3(C)C4=C(CC[C@@]23C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC4)CC1
InChIInChI=1S/C39H56N2O4/c1-36(2)32-14-13-31-30(37(32,3)19-18-33(36)42)17-21-38(4)29(16-20-39(31,38)5)28(35(44)45-26-27-10-8-7-9-11-27)12-15-34(43)41-24-22-40(6)23-25-41/h7-11,28-29,32H,12-26H2,1-6H3/t28-,29-,32-,37+,38-,39+/m0/s1
InChIKeyBIHNHFNGEVDIAG-OTSUJLJCSA-N
XLogP7.22
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.89
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(C(=O)CC[C@H](C(=O)OCc2ccccc2)[C@@H]2CC[C@]3(C)C4=C(CC[C@@]23C)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC4)CC1.
What is the InChIKey of 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?
The InChIKey is BIHNHFNGEVDIAG-OTSUJLJCSA-N. The full InChI is InChI=1S/C39H56N2O4/c1-36(2)32-14-13-31-30(37(32,3)19-18-33(36)42)17-21-38(4)29(16-20-39(31,38)5)28(35(44)45-26-27-10-8-7-9-11-27)12-15-34(43)41-24-22-40(6)23-25-41/h7-11,28-29,32H,12-26H2,1-6H3/t28-,29-,32-,37+,38-,39+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 616.89 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118722465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).