(4S,5R,8R,9S,10R,13S,14S)-4-imidazol-1-yl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C22H30N2O2 — CID 102286605

IUPAC(4S,5R,8R,9S,10R,13S,14S)-4-imidazol-1-yl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)[C@@H](n3ccnc3)[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H30N2O2/c1-21-10-8-18(25)20(24-12-11-23-13-24)17(21)4-3-14-15-5-6-19(26)22(15,2)9-7-16(14)21/h11-17,20H,3-10H2,1-2H3/t14-,15-,16-,17-,20-,21+,22-/m0/s1
InChIKeyAVCOSGZLLUBQPF-FTZIEDBYSA-N
MW354.49 g/mol
LogP4.22
Rot. Bonds1

About (4S,5R,8R,9S,10R,13S,14S)-4-imidazol-1-yl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(4S,5R,8R,9S,10R,13S,14S)-4-imidazol-1-yl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 102286605) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is (4S,5R,8R,9S,10R,13S,14S)-4-imidazol-1-yl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(4S,5R,8R,9S,10R,13S,14S)-4-imidazol-1-yl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID102286605
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name(4S,5R,8R,9S,10R,13S,14S)-4-imidazol-1-yl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)[C@@H](n3ccnc3)[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H30N2O2/c1-21-10-8-18(25)20(24-12-11-23-13-24)17(21)4-3-14-15-5-6-19(26)22(15,2)9-7-16(14)21/h11-17,20H,3-10H2,1-2H3/t14-,15-,16-,17-,20-,21+,22-/m0/s1
InChIKeyAVCOSGZLLUBQPF-FTZIEDBYSA-N
XLogP4.22
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5R,8R,9S,10R,13S,14S)-4-imidazol-1-yl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,8R,9S,10R,13S,14S)-4-imidazol-1-yl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (4S,5R,8R,9S,10R,13S,14S)-4-imidazol-1-yl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 102286605) is (4S,5R,8R,9S,10R,13S,14S)-4-imidazol-1-yl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (4S,5R,8R,9S,10R,13S,14S)-4-imidazol-1-yl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (4S,5R,8R,9S,10R,13S,14S)-4-imidazol-1-yl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CCC(=O)[C@@H](n3ccnc3)[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (4S,5R,8R,9S,10R,13S,14S)-4-imidazol-1-yl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is AVCOSGZLLUBQPF-FTZIEDBYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-21-10-8-18(25)20(24-12-11-23-13-24)17(21)4-3-14-15-5-6-19(26)22(15,2)9-7-16(14)21/h11-17,20H,3-10H2,1-2H3/t14-,15-,16-,17-,20-,21+,22-/m0/s1.
What are the key properties of (4S,5R,8R,9S,10R,13S,14S)-4-imidazol-1-yl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(4S,5R,8R,9S,10R,13S,14S)-4-imidazol-1-yl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 354.49 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,8R,9S,10R,13S,14S)-4-imidazol-1-yl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 102286605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).