1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-(1,1-dideuterioethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone

C26H40N2O2 — CID 163738578

IUPAC1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-(1,1-dideuterioethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
SMILES[2H]C([2H])(C)[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ccnc4)CC[C@@H]32)C1
InChIInChI=1S/C26H40N2O2/c1-4-26(30)12-11-24(2)18(15-26)5-6-19-20-7-8-22(25(20,3)10-9-21(19)24)23(29)16-28-14-13-27-17-28/h13-14,17-22,30H,4-12,15-16H2,1-3H3/t18-,19-,20-,21-,22+,24-,25-,26+/m0/s1/i4D2
InChIKeyVPBKGSHZKZFHAG-WEVYSGACSA-N
MW414.63 g/mol
LogP5.25
Rot. Bonds4

About 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-(1,1-dideuterioethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone

1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-(1,1-dideuterioethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone (PubChem CID 163738578) has the molecular formula C26H40N2O2 and a molecular weight of 414.63 g/mol. Its IUPAC name is 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-(1,1-dideuterioethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone.

Molecular Properties

Compound Name1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-(1,1-dideuterioethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
PubChem CID163738578
Molecular FormulaC26H40N2O2
Molecular Weight414.63 g/mol
Exact Mass414.32
IUPAC Name1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-(1,1-dideuterioethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
SMILES[2H]C([2H])(C)[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ccnc4)CC[C@@H]32)C1
InChIInChI=1S/C26H40N2O2/c1-4-26(30)12-11-24(2)18(15-26)5-6-19-20-7-8-22(25(20,3)10-9-21(19)24)23(29)16-28-14-13-27-17-28/h13-14,17-22,30H,4-12,15-16H2,1-3H3/t18-,19-,20-,21-,22+,24-,25-,26+/m0/s1/i4D2
InChIKeyVPBKGSHZKZFHAG-WEVYSGACSA-N
XLogP5.25
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-(1,1-dideuterioethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone with MolForge

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Related Compounds

1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-[dideuterio(trideuteriomethoxy)methyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 154941491
1-[(3S,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 176777019
1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 174158816
1-[3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 73026595
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 71553423
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 71553512
1-[3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 78109717
1-[(3R,5R,10S,13S,17S)-3-hydroxy-13-methyl-3-prop-1-ynyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 118442434
1-[3-(2-chloroethynyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 78109625
1-[2-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(2-methoxyethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile
CID 130358611
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrrolidin-1-ylethanone
CID 101423979
1-[2-[(3R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile
CID 166762958

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-(1,1-dideuterioethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone?
The IUPAC name of 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-(1,1-dideuterioethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone (CID 163738578) is 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-(1,1-dideuterioethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone.
What is the SMILES notation for 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-(1,1-dideuterioethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone?
The canonical SMILES for 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-(1,1-dideuterioethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone is [2H]C([2H])(C)[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ccnc4)CC[C@@H]32)C1.
What is the InChIKey of 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-(1,1-dideuterioethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone?
The InChIKey is VPBKGSHZKZFHAG-WEVYSGACSA-N. The full InChI is InChI=1S/C26H40N2O2/c1-4-26(30)12-11-24(2)18(15-26)5-6-19-20-7-8-22(25(20,3)10-9-21(19)24)23(29)16-28-14-13-27-17-28/h13-14,17-22,30H,4-12,15-16H2,1-3H3/t18-,19-,20-,21-,22+,24-,25-,26+/m0/s1/i4D2.
What are the key properties of 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-(1,1-dideuterioethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone?
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-(1,1-dideuterioethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone has a molecular weight of 414.63 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-(1,1-dideuterioethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone is sourced from PubChem (CID 163738578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).