(8R,9R,10S,13S,14S)-10-(azidomethyl)-13-methyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione

C19H25N3O2 — CID 57423871

IUPAC(8R,9R,10S,13S,14S)-10-(azidomethyl)-13-methyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CC[C@@H]3[C@@H](CCC4CC(=O)C=C[C@@]43CN=[N+]=[N-])[C@@H]1CCC2=O
InChIInChI=1S/C19H25N3O2/c1-18-8-7-16-14(15(18)4-5-17(18)24)3-2-12-10-13(23)6-9-19(12,16)11-21-22-20/h6,9,12,14-16H,2-5,7-8,10-11H2,1H3/t12?,14-,15-,16+,18-,19+/m0/s1
InChIKeyFTRZUGIOVBVGRU-GKAQTUBLSA-N
MW327.43 g/mol
LogP4.23
Rot. Bonds2

About (8R,9R,10S,13S,14S)-10-(azidomethyl)-13-methyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9R,10S,13S,14S)-10-(azidomethyl)-13-methyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57423871) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-10-(azidomethyl)-13-methyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-10-(azidomethyl)-13-methyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID57423871
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(8R,9R,10S,13S,14S)-10-(azidomethyl)-13-methyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CC[C@@H]3[C@@H](CCC4CC(=O)C=C[C@@]43CN=[N+]=[N-])[C@@H]1CCC2=O
InChIInChI=1S/C19H25N3O2/c1-18-8-7-16-14(15(18)4-5-17(18)24)3-2-12-10-13(23)6-9-19(12,16)11-21-22-20/h6,9,12,14-16H,2-5,7-8,10-11H2,1H3/t12?,14-,15-,16+,18-,19+/m0/s1
InChIKeyFTRZUGIOVBVGRU-GKAQTUBLSA-N
XLogP4.23
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(8S,9R,10S,13S,14S)-13-methyl-10-(sulfanylmethyl)-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
CID 88708557
(3aS,5aS,6R,9aR,9bS)-6-(3-azidopropyl)-3a,6-dimethyl-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-3,7-dione
CID 58356570
(8S,9S,10R,13S,14S)-11-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
CID 155211749
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-1,17-dione
CID 99572898
(3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 122644558
(10S,13S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 22849794
(8R,9S,10S,13S,14S)-10-ethyl-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 102180568
(3R,10S)-10,13-dimethyl-3-nitroso-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163908363

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-10-(azidomethyl)-13-methyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9R,10S,13S,14S)-10-(azidomethyl)-13-methyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione (CID 57423871) is (8R,9R,10S,13S,14S)-10-(azidomethyl)-13-methyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9R,10S,13S,14S)-10-(azidomethyl)-13-methyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9R,10S,13S,14S)-10-(azidomethyl)-13-methyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CC[C@@H]3[C@@H](CCC4CC(=O)C=C[C@@]43CN=[N+]=[N-])[C@@H]1CCC2=O.
What is the InChIKey of (8R,9R,10S,13S,14S)-10-(azidomethyl)-13-methyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is FTRZUGIOVBVGRU-GKAQTUBLSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-18-8-7-16-14(15(18)4-5-17(18)24)3-2-12-10-13(23)6-9-19(12,16)11-21-22-20/h6,9,12,14-16H,2-5,7-8,10-11H2,1H3/t12?,14-,15-,16+,18-,19+/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S)-10-(azidomethyl)-13-methyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9R,10S,13S,14S)-10-(azidomethyl)-13-methyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 327.43 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-10-(azidomethyl)-13-methyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57423871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).