4-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate

C35H47ClN2O13 — CID 59190026

About 4-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate

4-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate (PubChem CID 59190026) has the molecular formula C35H47ClN2O13 and a molecular weight of 739.21 g/mol. Its IUPAC name is 4-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate.

Molecular Properties

• Compound Name: 4-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate
• PubChem CID: 59190026
• Molecular Formula: C35H47ClN2O13
• Molecular Weight: 739.21 g/mol
• Exact Mass: 738.28
• IUPAC Name: 4-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate
• SMILES: CCC(=O)O[C@]1(C(=O)COC(=O)CC(NC(C)=O)C(=O)OCCCCO[N+](=O)[O-])[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C35H47ClN2O13/c1-6-29(43)51-35(28(42)19-49-30(44)17-26(37-21(3)39)31(45)48-13-7-8-14-50-38(46)47)20(2)15-25-24-10-9-22-16-23(40)11-12-32(22,4)34(24,36)27(41)18-33(25,35)5/h11-12,16,20,24-27,41H,6-10,13-15,17-19H2,1-5H3,(H,37,39)/t20-,24-,25-,26?,27-,32-,33-,34-,35-/m0/s1
• InChIKey: SGOJYIRVXRHMNX-QQKHEJFYSA-N
• XLogP: 3.10
• TPSA: 214.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.21
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate?

The IUPAC name of 4-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate (CID 59190026) is 4-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate.

What is the SMILES notation for 4-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate?

The canonical SMILES for 4-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate is CCC(=O)O[C@]1(C(=O)COC(=O)CC(NC(C)=O)C(=O)OCCCCO[N+](=O)[O-])[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C.

What is the InChIKey of 4-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate?

The InChIKey is SGOJYIRVXRHMNX-QQKHEJFYSA-N. The full InChI is InChI=1S/C35H47ClN2O13/c1-6-29(43)51-35(28(42)19-49-30(44)17-26(37-21(3)39)31(45)48-13-7-8-14-50-38(46)47)20(2)15-25-24-10-9-22-16-23(40)11-12-32(22,4)34(24,36)27(41)18-33(25,35)5/h11-12,16,20,24-27,41H,6-10,13-15,17-19H2,1-5H3,(H,37,39)/t20-,24-,25-,26?,27-,32-,33-,34-,35-/m0/s1.

What are the key properties of 4-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate?

4-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate has a molecular weight of 739.21 g/mol, XLogP of 3.10, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate is sourced from PubChem (CID 59190026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).