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

C38H54N2O4 — CID 118722464

IUPACbenzyl (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
SMILESCC1(C)C(=O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@H]([C@H](CCC(=O)N2CCNCC2)C(=O)OCc2ccccc2)[C@]1(C)CC3
InChIInChI=1S/C38H54N2O4/c1-35(2)31-13-12-30-29(36(31,3)18-17-32(35)41)16-20-37(4)28(15-19-38(30,37)5)27(11-14-33(42)40-23-21-39-22-24-40)34(43)44-25-26-9-7-6-8-10-26/h6-10,27-28,31,39H,11-25H2,1-5H3/t27-,28-,31-,36+,37-,38+/m0/s1
InChIKeyRFWGEJBYJLAVFJ-KDCZBXDYSA-N
MW602.86 g/mol
LogP6.88
Rot. Bonds7

About 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

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 (PubChem CID 118722464) has the molecular formula C38H54N2O4 and a molecular weight of 602.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID118722464
Molecular FormulaC38H54N2O4
Molecular Weight602.86 g/mol
Exact Mass602.41
IUPAC Namebenzyl (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
SMILESCC1(C)C(=O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@H]([C@H](CCC(=O)N2CCNCC2)C(=O)OCc2ccccc2)[C@]1(C)CC3
InChIInChI=1S/C38H54N2O4/c1-35(2)31-13-12-30-29(36(31,3)18-17-32(35)41)16-20-37(4)28(15-19-38(30,37)5)27(11-14-33(42)40-23-21-39-22-24-40)34(43)44-25-26-9-7-6-8-10-26/h6-10,27-28,31,39H,11-25H2,1-5H3/t27-,28-,31-,36+,37-,38+/m0/s1
InChIKeyRFWGEJBYJLAVFJ-KDCZBXDYSA-N
XLogP6.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.86
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C(=O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@H]([C@H](CCC(=O)N2CCNCC2)C(=O)OCc2ccccc2)[C@]1(C)CC3.
What is the InChIKey of 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?
The InChIKey is RFWGEJBYJLAVFJ-KDCZBXDYSA-N. The full InChI is InChI=1S/C38H54N2O4/c1-35(2)31-13-12-30-29(36(31,3)18-17-32(35)41)16-20-37(4)28(15-19-38(30,37)5)27(11-14-33(42)40-23-21-39-22-24-40)34(43)44-25-26-9-7-6-8-10-26/h6-10,27-28,31,39H,11-25H2,1-5H3/t27-,28-,31-,36+,37-,38+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 602.86 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118722464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).