(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbaldehyde

C19H21NO5 — CID 56682390

IUPAC(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbaldehyde
SMILESC[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(O)c(C=O)c4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C19H21NO5/c1-19-7-6-11-12(15(19)4-5-17(19)22)3-2-10-13(11)8-16(20(24)25)18(23)14(10)9-21/h8-9,11-12,15,23H,2-7H2,1H3/t11-,12+,15-,19-/m0/s1
InChIKeyPHZLNYHJRCTTOZ-RHQBZFHZSA-N
MW343.38 g/mol
LogP3.54
Rot. Bonds2

About (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbaldehyde

(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbaldehyde (PubChem CID 56682390) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbaldehyde.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbaldehyde
PubChem CID56682390
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbaldehyde
SMILESC[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(O)c(C=O)c4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C19H21NO5/c1-19-7-6-11-12(15(19)4-5-17(19)22)3-2-10-13(11)8-16(20(24)25)18(23)14(10)9-21/h8-9,11-12,15,23H,2-7H2,1H3/t11-,12+,15-,19-/m0/s1
InChIKeyPHZLNYHJRCTTOZ-RHQBZFHZSA-N
XLogP3.54
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(8S,9S,13R,14S)-3-hydroxy-13-methyl-2,4-dinitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 95560675
(8S,9S,13S,14S)-3-hydroxy-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 92968894
(8S,9R,13R,14S)-3-hydroxy-13-methyl-4-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 92968895
13-methyl-2,4-dinitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 53462346
(8R,9S,13S,14S)-3-hydroxy-13-methyl-2,4-bis(prop-2-enyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 102312608
(8R,9S,13S,14S)-3-(2-methoxyethoxy)-13-methyl-2-nitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22983876
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(8R,9R,13S,14R)-3-hydroxy-4-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 126968552
(13S)-3-hydroxy-13-methyl-2-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 59711612
(13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile
CID 71032181
ethane;3-hydroxy-13-methyl-2-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 143111193

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbaldehyde?
The IUPAC name of (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbaldehyde (CID 56682390) is (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbaldehyde.
What is the SMILES notation for (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbaldehyde?
The canonical SMILES for (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbaldehyde is C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(O)c(C=O)c4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbaldehyde?
The InChIKey is PHZLNYHJRCTTOZ-RHQBZFHZSA-N. The full InChI is InChI=1S/C19H21NO5/c1-19-7-6-11-12(15(19)4-5-17(19)22)3-2-10-13(11)8-16(20(24)25)18(23)14(10)9-21/h8-9,11-12,15,23H,2-7H2,1H3/t11-,12+,15-,19-/m0/s1.
What are the key properties of (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbaldehyde?
(8R,9S,13S,14S)-3-hydroxy-13-methyl-2-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbaldehyde has a molecular weight of 343.38 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-hydroxy-13-methyl-2-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4-carbaldehyde is sourced from PubChem (CID 56682390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).