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

C34H47NO4 — CID 118722471

IUPACbenzyl (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
SMILESCC1(C)C(=O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@H]([C@H](CCC(N)=O)C(=O)OCc2ccccc2)[C@]1(C)CC3
InChIInChI=1S/C34H47NO4/c1-31(2)27-13-12-26-25(32(27,3)18-17-28(31)36)16-20-33(4)24(15-19-34(26,33)5)23(11-14-29(35)37)30(38)39-21-22-9-7-6-8-10-22/h6-10,23-24,27H,11-21H2,1-5H3,(H2,35,37)/t23-,24-,27-,32+,33-,34+/m0/s1
InChIKeySZRVYOXLOWKCDS-XDPXTERHSA-N
MW533.75 g/mol
LogP6.93
Rot. Bonds7

About 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

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 (PubChem CID 118722471) has the molecular formula C34H47NO4 and a molecular weight of 533.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID118722471
Molecular FormulaC34H47NO4
Molecular Weight533.75 g/mol
Exact Mass533.35
IUPAC Namebenzyl (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
SMILESCC1(C)C(=O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@H]([C@H](CCC(N)=O)C(=O)OCc2ccccc2)[C@]1(C)CC3
InChIInChI=1S/C34H47NO4/c1-31(2)27-13-12-26-25(32(27,3)18-17-28(31)36)16-20-33(4)24(15-19-34(26,33)5)23(11-14-29(35)37)30(38)39-21-22-9-7-6-8-10-22/h6-10,23-24,27H,11-21H2,1-5H3,(H2,35,37)/t23-,24-,27-,32+,33-,34+/m0/s1
InChIKeySZRVYOXLOWKCDS-XDPXTERHSA-N
XLogP6.93
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.75
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C(=O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@H]([C@H](CCC(N)=O)C(=O)OCc2ccccc2)[C@]1(C)CC3.
What is the InChIKey of 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?
The InChIKey is SZRVYOXLOWKCDS-XDPXTERHSA-N. The full InChI is InChI=1S/C34H47NO4/c1-31(2)27-13-12-26-25(32(27,3)18-17-28(31)36)16-20-33(4)24(15-19-34(26,33)5)23(11-14-29(35)37)30(38)39-21-22-9-7-6-8-10-22/h6-10,23-24,27H,11-21H2,1-5H3,(H2,35,37)/t23-,24-,27-,32+,33-,34+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 533.75 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118722471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).