[(8S,9R,13S,14S,17R)-17-ethynyl-9,17-dihydroxy-13-methyl-11-nitrooxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate

C22H25NO7 — CID 10024857

IUPAC[(8S,9R,13S,14S,17R)-17-ethynyl-9,17-dihydroxy-13-methyl-11-nitrooxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@@]3(O)C(O[N+](=O)[O-])C[C@@]21C
InChIInChI=1S/C22H25NO7/c1-4-21(25)10-9-17-18-7-5-14-11-15(29-13(2)24)6-8-16(14)22(18,26)19(30-23(27)28)12-20(17,21)3/h1,6,8,11,17-19,25-26H,5,7,9-10,12H2,2-3H3/t17-,18-,19?,20-,21-,22-/m0/s1
InChIKeyHQNQCSQGQINENM-IMSBAZIWSA-N
MW415.44 g/mol
LogP2.12
Rot. Bonds3

About [(8S,9R,13S,14S,17R)-17-ethynyl-9,17-dihydroxy-13-methyl-11-nitrooxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate

[(8S,9R,13S,14S,17R)-17-ethynyl-9,17-dihydroxy-13-methyl-11-nitrooxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 10024857) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is [(8S,9R,13S,14S,17R)-17-ethynyl-9,17-dihydroxy-13-methyl-11-nitrooxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(8S,9R,13S,14S,17R)-17-ethynyl-9,17-dihydroxy-13-methyl-11-nitrooxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID10024857
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name[(8S,9R,13S,14S,17R)-17-ethynyl-9,17-dihydroxy-13-methyl-11-nitrooxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@@]3(O)C(O[N+](=O)[O-])C[C@@]21C
InChIInChI=1S/C22H25NO7/c1-4-21(25)10-9-17-18-7-5-14-11-15(29-13(2)24)6-8-16(14)22(18,26)19(30-23(27)28)12-20(17,21)3/h1,6,8,11,17-19,25-26H,5,7,9-10,12H2,2-3H3/t17-,18-,19?,20-,21-,22-/m0/s1
InChIKeyHQNQCSQGQINENM-IMSBAZIWSA-N
XLogP2.12
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(8S,9R,13S,14S,17R)-17-ethynyl-9,17-dihydroxy-13-methyl-11-nitrooxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22790936
[(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 13486014
[(8S,9R,11S,13R,14S,17S)-17-ethyl-9,11-dihydroxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67919234
(8S,13S,14S,17R)-17-ethynyl-9-hydroperoxy-13-methyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 101064271
bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate
CID 91348249
[(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
[(8R,9R,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 7076037
[(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7-propan-2-ylsulfonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22796229
(17-hydroxy-13-methyl-11-nitrooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 4601923
(13S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 12598376
bis((8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol);nitromethane
CID 139145145
[(7S,8R,9S,13S,14S,17R)-3,17-diacetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate
CID 22796237

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,13S,14S,17R)-17-ethynyl-9,17-dihydroxy-13-methyl-11-nitrooxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(8S,9R,13S,14S,17R)-17-ethynyl-9,17-dihydroxy-13-methyl-11-nitrooxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 10024857) is [(8S,9R,13S,14S,17R)-17-ethynyl-9,17-dihydroxy-13-methyl-11-nitrooxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(8S,9R,13S,14S,17R)-17-ethynyl-9,17-dihydroxy-13-methyl-11-nitrooxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(8S,9R,13S,14S,17R)-17-ethynyl-9,17-dihydroxy-13-methyl-11-nitrooxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate is C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC(C)=O)ccc4[C@@]3(O)C(O[N+](=O)[O-])C[C@@]21C.
What is the InChIKey of [(8S,9R,13S,14S,17R)-17-ethynyl-9,17-dihydroxy-13-methyl-11-nitrooxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is HQNQCSQGQINENM-IMSBAZIWSA-N. The full InChI is InChI=1S/C22H25NO7/c1-4-21(25)10-9-17-18-7-5-14-11-15(29-13(2)24)6-8-16(14)22(18,26)19(30-23(27)28)12-20(17,21)3/h1,6,8,11,17-19,25-26H,5,7,9-10,12H2,2-3H3/t17-,18-,19?,20-,21-,22-/m0/s1.
What are the key properties of [(8S,9R,13S,14S,17R)-17-ethynyl-9,17-dihydroxy-13-methyl-11-nitrooxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(8S,9R,13S,14S,17R)-17-ethynyl-9,17-dihydroxy-13-methyl-11-nitrooxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 415.44 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,13S,14S,17R)-17-ethynyl-9,17-dihydroxy-13-methyl-11-nitrooxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 10024857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).