(8R,9S,10R,13S,14S,17R)-2,2,4,6,6,10,16,16-octadeuterio-13-ethyl-17-ethynyl-3-hydroxyimino-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol

C21H29NO2 — CID 131708863

IUPAC(8R,9S,10R,13S,14S,17R)-2,2,4,6,6,10,16,16-octadeuterio-13-ethyl-17-ethynyl-3-hydroxyimino-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol
SMILES[2H]C1=C2C([2H])([2H])C[C@H]3[C@@H]4CC([2H])([2H])[C@@](O)(C#C)[C@@]4(CC)CC[C@@H]3[C@@]2([2H])CC([2H])([2H])C1=NO
InChIInChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1/i5D2,6D2,12D2,13D,16D
InChIKeyISHXLNHNDMZNMC-AYDFAPMWSA-N
MW335.52 g/mol
LogP4.14
Rot. Bonds1

About (8R,9S,10R,13S,14S,17R)-2,2,4,6,6,10,16,16-octadeuterio-13-ethyl-17-ethynyl-3-hydroxyimino-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol

(8R,9S,10R,13S,14S,17R)-2,2,4,6,6,10,16,16-octadeuterio-13-ethyl-17-ethynyl-3-hydroxyimino-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 131708863) has the molecular formula C21H29NO2 and a molecular weight of 335.52 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-2,2,4,6,6,10,16,16-octadeuterio-13-ethyl-17-ethynyl-3-hydroxyimino-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17R)-2,2,4,6,6,10,16,16-octadeuterio-13-ethyl-17-ethynyl-3-hydroxyimino-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol
PubChem CID131708863
Molecular FormulaC21H29NO2
Molecular Weight335.52 g/mol
Exact Mass335.27
IUPAC Name(8R,9S,10R,13S,14S,17R)-2,2,4,6,6,10,16,16-octadeuterio-13-ethyl-17-ethynyl-3-hydroxyimino-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol
SMILES[2H]C1=C2C([2H])([2H])C[C@H]3[C@@H]4CC([2H])([2H])[C@@](O)(C#C)[C@@]4(CC)CC[C@@H]3[C@@]2([2H])CC([2H])([2H])C1=NO
InChIInChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1/i5D2,6D2,12D2,13D,16D
InChIKeyISHXLNHNDMZNMC-AYDFAPMWSA-N
XLogP4.14
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13S,14S,17R)-2,2,4,6,6,10,16,16-octadeuterio-13-ethyl-17-ethynyl-3-hydroxyimino-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-2,2,4,6,6,10,16,16-octadeuterio-13-ethyl-17-ethynyl-3-hydroxyimino-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,10R,13S,14S,17R)-2,2,4,6,6,10,16,16-octadeuterio-13-ethyl-17-ethynyl-3-hydroxyimino-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol (CID 131708863) is (8R,9S,10R,13S,14S,17R)-2,2,4,6,6,10,16,16-octadeuterio-13-ethyl-17-ethynyl-3-hydroxyimino-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-2,2,4,6,6,10,16,16-octadeuterio-13-ethyl-17-ethynyl-3-hydroxyimino-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,10R,13S,14S,17R)-2,2,4,6,6,10,16,16-octadeuterio-13-ethyl-17-ethynyl-3-hydroxyimino-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol is [2H]C1=C2C([2H])([2H])C[C@H]3[C@@H]4CC([2H])([2H])[C@@](O)(C#C)[C@@]4(CC)CC[C@@H]3[C@@]2([2H])CC([2H])([2H])C1=NO.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-2,2,4,6,6,10,16,16-octadeuterio-13-ethyl-17-ethynyl-3-hydroxyimino-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is ISHXLNHNDMZNMC-AYDFAPMWSA-N. The full InChI is InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1/i5D2,6D2,12D2,13D,16D.
What are the key properties of (8R,9S,10R,13S,14S,17R)-2,2,4,6,6,10,16,16-octadeuterio-13-ethyl-17-ethynyl-3-hydroxyimino-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol?
(8R,9S,10R,13S,14S,17R)-2,2,4,6,6,10,16,16-octadeuterio-13-ethyl-17-ethynyl-3-hydroxyimino-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 335.52 g/mol, XLogP of 4.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-2,2,4,6,6,10,16,16-octadeuterio-13-ethyl-17-ethynyl-3-hydroxyimino-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 131708863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).