[(8R,9S,13S,14S)-2-iodo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] nitrite

C18H20INO3 — CID 54229094

IUPAC[(8R,9S,13S,14S)-2-iodo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] nitrite
SMILESC[C@]12CC[C@@H]3c4cc(I)c(ON=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C18H20INO3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(23-20-22)15(19)9-13(10)11/h8-9,11-12,14H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1
InChIKeyQHYHNNAUUVYHCW-JPVZDGGYSA-N
MW425.27 g/mol
LogP4.78
Rot. Bonds2

About [(8R,9S,13S,14S)-2-iodo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] nitrite

[(8R,9S,13S,14S)-2-iodo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] nitrite (PubChem CID 54229094) has the molecular formula C18H20INO3 and a molecular weight of 425.27 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-2-iodo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] nitrite.

Molecular Properties

Compound Name[(8R,9S,13S,14S)-2-iodo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] nitrite
PubChem CID54229094
Molecular FormulaC18H20INO3
Molecular Weight425.27 g/mol
Exact Mass425.05
IUPAC Name[(8R,9S,13S,14S)-2-iodo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] nitrite
SMILESC[C@]12CC[C@@H]3c4cc(I)c(ON=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C18H20INO3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(23-20-22)15(19)9-13(10)11/h8-9,11-12,14H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1
InChIKeyQHYHNNAUUVYHCW-JPVZDGGYSA-N
XLogP4.78
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14S)-2-iodo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] nitrite with MolForge

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Related Compounds

(8S,9R,13S,14S)-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 124837092
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
(8R,9S,13S,14S)-2-hydroxy-13-methyl-3-(trideuteriomethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 169441591
(8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22809806
[(13S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 16754550
(8R,9S,13S,14S)-2-ethoxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 10787419
(8R,9S,13S,14S)-2-dimethylarsanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 87793404
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl](211At)astatine-211
CID 166025844
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
(8R,9S,13S,14S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 10250343
(8R,9S,13S,14S)-13-methyl-2-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 23636241
(13S)-3-aminoperoxysulfanyloxy-2-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 59985753

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S)-2-iodo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] nitrite?
The IUPAC name of [(8R,9S,13S,14S)-2-iodo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] nitrite (CID 54229094) is [(8R,9S,13S,14S)-2-iodo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] nitrite.
What is the SMILES notation for [(8R,9S,13S,14S)-2-iodo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] nitrite?
The canonical SMILES for [(8R,9S,13S,14S)-2-iodo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] nitrite is C[C@]12CC[C@@H]3c4cc(I)c(ON=O)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of [(8R,9S,13S,14S)-2-iodo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] nitrite?
The InChIKey is QHYHNNAUUVYHCW-JPVZDGGYSA-N. The full InChI is InChI=1S/C18H20INO3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(23-20-22)15(19)9-13(10)11/h8-9,11-12,14H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1.
What are the key properties of [(8R,9S,13S,14S)-2-iodo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] nitrite?
[(8R,9S,13S,14S)-2-iodo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] nitrite has a molecular weight of 425.27 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S)-2-iodo-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] nitrite is sourced from PubChem (CID 54229094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).