4-O-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate

C28H39N3O14 — CID 25153587

IUPAC4-O-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate
SMILESC[C@]12CCC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)COC(=O)CC(N)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C28H39N3O14/c1-26-7-5-16(32)9-15(26)3-4-18-19-6-8-28(37,27(19,2)11-21(33)24(18)26)22(34)14-42-23(35)10-20(29)25(36)43-12-17(45-31(40)41)13-44-30(38)39/h9,17-21,24,33,37H,3-8,10-14,29H2,1-2H3/t17?,18?,19?,20?,21?,24?,26-,27-,28-/m0/s1
InChIKeyMEKLLRICLGLGNB-COBSNOLQSA-N
MW641.63 g/mol
LogP0.38
Rot. Bonds13

About 4-O-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate

4-O-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate (PubChem CID 25153587) has the molecular formula C28H39N3O14 and a molecular weight of 641.63 g/mol. Its IUPAC name is 4-O-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate.

Molecular Properties

Compound Name4-O-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate
PubChem CID25153587
Molecular FormulaC28H39N3O14
Molecular Weight641.63 g/mol
Exact Mass641.24
IUPAC Name4-O-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate
SMILESC[C@]12CCC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)COC(=O)CC(N)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C28H39N3O14/c1-26-7-5-16(32)9-15(26)3-4-18-19-6-8-28(37,27(19,2)11-21(33)24(18)26)22(34)14-42-23(35)10-20(29)25(36)43-12-17(45-31(40)41)13-44-30(38)39/h9,17-21,24,33,37H,3-8,10-14,29H2,1-2H3/t17?,18?,19?,20?,21?,24?,26-,27-,28-/m0/s1
InChIKeyMEKLLRICLGLGNB-COBSNOLQSA-N
XLogP0.38
TPSA257.96 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.63
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-O-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate with MolForge

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Related Compounds

4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate
CID 90950978
[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methoxyacetate
CID 57274665
[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminoacetate
CID 3075804
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67413983
[2-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 13013956
(4R)-4-amino-5-[2-[(8S,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-5-oxopentanoic acid
CID 124900929
[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-ethylbutanoate
CID 3435727
[2-[(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 96582681
sodium 4-[2-[(8S,9S,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate
CID 71748788
4-[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 6400914
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(3-nitrooxypropyl)piperazin-1-yl]acetate
CID 10312222
(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-prop-1-en-2-yloxyacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 159561832

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate?
The IUPAC name of 4-O-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate (CID 25153587) is 4-O-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate.
What is the SMILES notation for 4-O-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate?
The canonical SMILES for 4-O-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate is C[C@]12CCC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1CC[C@]2(O)C(=O)COC(=O)CC(N)C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 4-O-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate?
The InChIKey is MEKLLRICLGLGNB-COBSNOLQSA-N. The full InChI is InChI=1S/C28H39N3O14/c1-26-7-5-16(32)9-15(26)3-4-18-19-6-8-28(37,27(19,2)11-21(33)24(18)26)22(34)14-42-23(35)10-20(29)25(36)43-12-17(45-31(40)41)13-44-30(38)39/h9,17-21,24,33,37H,3-8,10-14,29H2,1-2H3/t17?,18?,19?,20?,21?,24?,26-,27-,28-/m0/s1.
What are the key properties of 4-O-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate?
4-O-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate has a molecular weight of 641.63 g/mol, XLogP of 0.38, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-(2,3-dinitrooxypropyl) 2-aminobutanedioate is sourced from PubChem (CID 25153587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).