4-nitrooxybutyl 2-amino-3-[2-[(8S,9R,10S,11S,13S,14S,16S)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate

C30H41ClN2O12 — CID 59190043

About 4-nitrooxybutyl 2-amino-3-[2-[(8S,9R,10S,11S,13S,14S,16S)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate

4-nitrooxybutyl 2-amino-3-[2-[(8S,9R,10S,11S,13S,14S,16S)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate (PubChem CID 59190043) has the molecular formula C30H41ClN2O12 and a molecular weight of 657.11 g/mol. Its IUPAC name is 4-nitrooxybutyl 2-amino-3-[2-[(8S,9R,10S,11S,13S,14S,16S)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl 2-amino-3-[2-[(8S,9R,10S,11S,13S,14S,16S)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate
• PubChem CID: 59190043
• Molecular Formula: C30H41ClN2O12
• Molecular Weight: 657.11 g/mol
• Exact Mass: 656.23
• IUPAC Name: 4-nitrooxybutyl 2-amino-3-[2-[(8S,9R,10S,11S,13S,14S,16S)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate
• SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)C1(O)C(=O)COC(=O)OCC(N)C(=O)OCCCCO[N+](=O)[O-]
• InChI: InChI=1S/C30H41ClN2O12/c1-17-12-21-20-7-6-18-13-19(34)8-9-27(18,2)29(20,31)23(35)14-28(21,3)30(17,39)24(36)16-44-26(38)43-15-22(32)25(37)42-10-4-5-11-45-33(40)41/h8-9,13,17,20-23,35,39H,4-7,10-12,14-16,32H2,1-3H3/t17-,20-,21-,22?,23-,27-,28-,29-,30?/m0/s1
• InChIKey: LAHBRUIGBSFQLI-CXAUFVJOSA-N
• XLogP: 2.18
• TPSA: 214.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.11
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-nitrooxybutyl 2-amino-3-[2-[(8S,9R,10S,11S,13S,14S,16S)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate?

The IUPAC name of 4-nitrooxybutyl 2-amino-3-[2-[(8S,9R,10S,11S,13S,14S,16S)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate (CID 59190043) is 4-nitrooxybutyl 2-amino-3-[2-[(8S,9R,10S,11S,13S,14S,16S)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate.

What is the SMILES notation for 4-nitrooxybutyl 2-amino-3-[2-[(8S,9R,10S,11S,13S,14S,16S)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate?

The canonical SMILES for 4-nitrooxybutyl 2-amino-3-[2-[(8S,9R,10S,11S,13S,14S,16S)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate is C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)C1(O)C(=O)COC(=O)OCC(N)C(=O)OCCCCO[N+](=O)[O-].

What is the InChIKey of 4-nitrooxybutyl 2-amino-3-[2-[(8S,9R,10S,11S,13S,14S,16S)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate?

The InChIKey is LAHBRUIGBSFQLI-CXAUFVJOSA-N. The full InChI is InChI=1S/C30H41ClN2O12/c1-17-12-21-20-7-6-18-13-19(34)8-9-27(18,2)29(20,31)23(35)14-28(21,3)30(17,39)24(36)16-44-26(38)43-15-22(32)25(37)42-10-4-5-11-45-33(40)41/h8-9,13,17,20-23,35,39H,4-7,10-12,14-16,32H2,1-3H3/t17-,20-,21-,22?,23-,27-,28-,29-,30?/m0/s1.

What are the key properties of 4-nitrooxybutyl 2-amino-3-[2-[(8S,9R,10S,11S,13S,14S,16S)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate?

4-nitrooxybutyl 2-amino-3-[2-[(8S,9R,10S,11S,13S,14S,16S)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate has a molecular weight of 657.11 g/mol, XLogP of 2.18, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl 2-amino-3-[2-[(8S,9R,10S,11S,13S,14S,16S)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate is sourced from PubChem (CID 59190043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).