(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2-oxazol-5-yl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

C22H27NO2 — CID 10711997

IUPAC(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2-oxazol-5-yl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccno3)=CC[C@@H]12
InChIInChI=1S/C22H27NO2/c1-21-10-7-15(24)13-14(21)3-4-16-17-5-6-19(20-9-12-23-25-20)22(17,2)11-8-18(16)21/h6,9,12-13,16-18H,3-5,7-8,10-11H2,1-2H3/t16-,17-,18-,21-,22-/m0/s1
InChIKeyODOKPGQFNOPGEE-SPAGYVKCSA-N
MW337.46 g/mol
LogP5.20
Rot. Bonds1

About (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2-oxazol-5-yl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2-oxazol-5-yl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 10711997) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2-oxazol-5-yl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2-oxazol-5-yl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID10711997
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2-oxazol-5-yl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccno3)=CC[C@@H]12
InChIInChI=1S/C22H27NO2/c1-21-10-7-15(24)13-14(21)3-4-16-17-5-6-19(20-9-12-23-25-20)22(17,2)11-8-18(16)21/h6,9,12-13,16-18H,3-5,7-8,10-11H2,1-2H3/t16-,17-,18-,21-,22-/m0/s1
InChIKeyODOKPGQFNOPGEE-SPAGYVKCSA-N
XLogP5.20
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2-oxazol-5-yl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2-oxazol-5-yl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2-oxazol-5-yl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (CID 10711997) is (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2-oxazol-5-yl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2-oxazol-5-yl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2-oxazol-5-yl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccno3)=CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2-oxazol-5-yl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is ODOKPGQFNOPGEE-SPAGYVKCSA-N. The full InChI is InChI=1S/C22H27NO2/c1-21-10-7-15(24)13-14(21)3-4-16-17-5-6-19(20-9-12-23-25-20)22(17,2)11-8-18(16)21/h6,9,12-13,16-18H,3-5,7-8,10-11H2,1-2H3/t16-,17-,18-,21-,22-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2-oxazol-5-yl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2-oxazol-5-yl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 337.46 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2-oxazol-5-yl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 10711997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).