(17-hydroxy-13-methyl-11-nitrooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate

C20H25NO6 — CID 4601923

IUPAC(17-hydroxy-13-methyl-11-nitrooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)CCC1C2C(O[N+](=O)[O-])CC2(C)C(O)CCC12
InChIInChI=1S/C20H25NO6/c1-11(22)26-13-4-6-14-12(9-13)3-5-15-16-7-8-18(23)20(16,2)10-17(19(14)15)27-21(24)25/h4,6,9,15-19,23H,3,5,7-8,10H2,1-2H3
InChIKeyUPINFWLBXPICIJ-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.02
Rot. Bonds3

About (17-hydroxy-13-methyl-11-nitrooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate

(17-hydroxy-13-methyl-11-nitrooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate (PubChem CID 4601923) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is (17-hydroxy-13-methyl-11-nitrooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate.

Molecular Properties

Compound Name(17-hydroxy-13-methyl-11-nitrooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate
PubChem CID4601923
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name(17-hydroxy-13-methyl-11-nitrooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)CCC1C2C(O[N+](=O)[O-])CC2(C)C(O)CCC12
InChIInChI=1S/C20H25NO6/c1-11(22)26-13-4-6-14-12(9-13)3-5-15-16-7-8-18(23)20(16,2)10-17(19(14)15)27-21(24)25/h4,6,9,15-19,23H,3,5,7-8,10H2,1-2H3
InChIKeyUPINFWLBXPICIJ-UHFFFAOYSA-N
XLogP3.02
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (17-hydroxy-13-methyl-11-nitrooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(11,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 5195886
[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 22880765
4-[[(8S,9S,11R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobutanoic acid
CID 90473124
[(8S,9S,11S,13S,14S,17E)-3-acetyloxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-11-yl] acetate
CID 20845733
[(8R,9R,13S,14R,16R,17R)-3-acetyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 163003261
(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 23619914
[13-methyl-3,11-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 635399
11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 143816390
[(8S,9R,11S,13R,14R,17R)-17-acetyloxy-17-ethynyl-11-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 129425026
(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-3-piperidin-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 22796460
N-[4-[[(8S,9S,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]oxy]-2-fluorophenyl]-2-(dimethylamino)acetamide
CID 134362966
(8S,9S,13S,14S,17S)-11-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 53326332

Frequently Asked Questions

What is the IUPAC name of (17-hydroxy-13-methyl-11-nitrooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate?
The IUPAC name of (17-hydroxy-13-methyl-11-nitrooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate (CID 4601923) is (17-hydroxy-13-methyl-11-nitrooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate.
What is the SMILES notation for (17-hydroxy-13-methyl-11-nitrooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate?
The canonical SMILES for (17-hydroxy-13-methyl-11-nitrooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate is CC(=O)Oc1ccc2c(c1)CCC1C2C(O[N+](=O)[O-])CC2(C)C(O)CCC12.
What is the InChIKey of (17-hydroxy-13-methyl-11-nitrooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate?
The InChIKey is UPINFWLBXPICIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6/c1-11(22)26-13-4-6-14-12(9-13)3-5-15-16-7-8-18(23)20(16,2)10-17(19(14)15)27-21(24)25/h4,6,9,15-19,23H,3,5,7-8,10H2,1-2H3.
What are the key properties of (17-hydroxy-13-methyl-11-nitrooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate?
(17-hydroxy-13-methyl-11-nitrooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate has a molecular weight of 375.42 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17-hydroxy-13-methyl-11-nitrooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate is sourced from PubChem (CID 4601923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).