1-[(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(dimethylamino)propan-1-one

C24H39NO3 — CID 99566674

IUPAC1-[(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(dimethylamino)propan-1-one
SMILESCN(C)CCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C24H39NO3/c1-22-11-7-17(26)15-16(22)5-6-18-19(22)8-12-23(2)20(18)9-13-24(23,28)21(27)10-14-25(3)4/h5,17-20,26,28H,6-15H2,1-4H3/t17-,18-,19+,20+,22+,23+,24-/m1/s1
InChIKeyPPMFMAOFTZHACB-OZZKZOCUSA-N
MW389.58 g/mol
LogP3.56
Rot. Bonds4

About 1-[(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(dimethylamino)propan-1-one

1-[(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(dimethylamino)propan-1-one (PubChem CID 99566674) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is 1-[(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(dimethylamino)propan-1-one.

Molecular Properties

Compound Name1-[(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(dimethylamino)propan-1-one
PubChem CID99566674
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Name1-[(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(dimethylamino)propan-1-one
SMILESCN(C)CCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C24H39NO3/c1-22-11-7-17(26)15-16(22)5-6-18-19(22)8-12-23(2)20(18)9-13-24(23,28)21(27)10-14-25(3)4/h5,17-20,26,28H,6-15H2,1-4H3/t17-,18-,19+,20+,22+,23+,24-/m1/s1
InChIKeyPPMFMAOFTZHACB-OZZKZOCUSA-N
XLogP3.56
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.58
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(dimethylamino)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-1-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 23253654
[2-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 3106526
2,2,2-trideuterio-1-[(10R,13S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 171036127
methyl (17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 45044744
methyl (3R,8R,9R,10R,13R,14R,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 125027885
1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone
CID 71405190
(8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 91425385
1-[(3S,8R,9S,10R,13S,14S,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 165353238
(3S,8S,9R,10R,13S,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124915002
(3S,8R,9S,10R,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 71751760
17-[(E)-N-ethoxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 91714384
(8R,9R,10R,13S,14S)-10,13-dimethyl-17-(trifluoromethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 69043721

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(dimethylamino)propan-1-one?
The IUPAC name of 1-[(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(dimethylamino)propan-1-one (CID 99566674) is 1-[(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(dimethylamino)propan-1-one.
What is the SMILES notation for 1-[(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(dimethylamino)propan-1-one?
The canonical SMILES for 1-[(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(dimethylamino)propan-1-one is CN(C)CCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 1-[(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(dimethylamino)propan-1-one?
The InChIKey is PPMFMAOFTZHACB-OZZKZOCUSA-N. The full InChI is InChI=1S/C24H39NO3/c1-22-11-7-17(26)15-16(22)5-6-18-19(22)8-12-23(2)20(18)9-13-24(23,28)21(27)10-14-25(3)4/h5,17-20,26,28H,6-15H2,1-4H3/t17-,18-,19+,20+,22+,23+,24-/m1/s1.
What are the key properties of 1-[(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(dimethylamino)propan-1-one?
1-[(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(dimethylamino)propan-1-one has a molecular weight of 389.58 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-(dimethylamino)propan-1-one is sourced from PubChem (CID 99566674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).