1-methoxybutan-1-ol;4-nitrooxybutyl 2-amino-3-[2-[(8S,10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate

C34H52N2O13 — CID 143731150

About 1-methoxybutan-1-ol;4-nitrooxybutyl 2-amino-3-[2-[(8S,10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate

1-methoxybutan-1-ol;4-nitrooxybutyl 2-amino-3-[2-[(8S,10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate (PubChem CID 143731150) has the molecular formula C34H52N2O13 and a molecular weight of 696.79 g/mol. Its IUPAC name is 1-methoxybutan-1-ol;4-nitrooxybutyl 2-amino-3-[2-[(8S,10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate.

Molecular Properties

• Compound Name: 1-methoxybutan-1-ol;4-nitrooxybutyl 2-amino-3-[2-[(8S,10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate
• PubChem CID: 143731150
• Molecular Formula: C34H52N2O13
• Molecular Weight: 696.79 g/mol
• Exact Mass: 696.35
• IUPAC Name: 1-methoxybutan-1-ol;4-nitrooxybutyl 2-amino-3-[2-[(8S,10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate
• SMILES: CCCC(O)OC.C[C@]12CC(O)C3[C@@H](CCC4=CC(=O)C=C[C@@]43C)C1CCC2C(=O)COC(=O)OCC(N)C(=O)OCCCCO[N+](=O)[O-]
• InChI: InChI=1S/C29H40N2O11.C5H12O2/c1-28-10-9-18(32)13-17(28)5-6-19-20-7-8-21(29(20,2)14-23(33)25(19)28)24(34)16-41-27(36)40-15-22(30)26(35)39-11-3-4-12-42-31(37)38;1-3-4-5(6)7-2/h9-10,13,19-23,25,33H,3-8,11-12,14-16,30H2,1-2H3;5-6H,3-4H2,1-2H3/t19-,20?,21?,22?,23?,25?,28-,29-;/m0./s1
• InChIKey: VYIOPDADKBRCHT-JNHXLIOBSA-N
• XLogP: 3.21
• TPSA: 224.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.79
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 1-methoxybutan-1-ol;4-nitrooxybutyl 2-amino-3-[2-[(8S,10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate?

The IUPAC name of 1-methoxybutan-1-ol;4-nitrooxybutyl 2-amino-3-[2-[(8S,10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate (CID 143731150) is 1-methoxybutan-1-ol;4-nitrooxybutyl 2-amino-3-[2-[(8S,10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate.

What is the SMILES notation for 1-methoxybutan-1-ol;4-nitrooxybutyl 2-amino-3-[2-[(8S,10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate?

The canonical SMILES for 1-methoxybutan-1-ol;4-nitrooxybutyl 2-amino-3-[2-[(8S,10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate is CCCC(O)OC.C[C@]12CC(O)C3[C@@H](CCC4=CC(=O)C=C[C@@]43C)C1CCC2C(=O)COC(=O)OCC(N)C(=O)OCCCCO[N+](=O)[O-].

What is the InChIKey of 1-methoxybutan-1-ol;4-nitrooxybutyl 2-amino-3-[2-[(8S,10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate?

The InChIKey is VYIOPDADKBRCHT-JNHXLIOBSA-N. The full InChI is InChI=1S/C29H40N2O11.C5H12O2/c1-28-10-9-18(32)13-17(28)5-6-19-20-7-8-21(29(20,2)14-23(33)25(19)28)24(34)16-41-27(36)40-15-22(30)26(35)39-11-3-4-12-42-31(37)38;1-3-4-5(6)7-2/h9-10,13,19-23,25,33H,3-8,11-12,14-16,30H2,1-2H3;5-6H,3-4H2,1-2H3/t19-,20?,21?,22?,23?,25?,28-,29-;/m0./s1.

What are the key properties of 1-methoxybutan-1-ol;4-nitrooxybutyl 2-amino-3-[2-[(8S,10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate?

1-methoxybutan-1-ol;4-nitrooxybutyl 2-amino-3-[2-[(8S,10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate has a molecular weight of 696.79 g/mol, XLogP of 3.21, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methoxybutan-1-ol;4-nitrooxybutyl 2-amino-3-[2-[(8S,10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate is sourced from PubChem (CID 143731150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).