1-[3-(furan-2-yl)-5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dihydropyrazol-2-yl]ethanone

C28H38N2O3 — CID 46939154

IUPAC1-[3-(furan-2-yl)-5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1c1ccco1
InChIInChI=1S/C28H38N2O3/c1-17(31)30-25(26-5-4-14-33-26)16-24(29-30)23-9-8-21-20-7-6-18-15-19(32)10-12-27(18,2)22(20)11-13-28(21,23)3/h4-6,14,19-23,25,32H,7-13,15-16H2,1-3H3/t19-,20-,21-,22-,23+,25?,27-,28-/m0/s1
InChIKeyMRPVTYHWRAZMHD-WPCUILGGSA-N
MW450.62 g/mol
LogP5.87
Rot. Bonds2

About 1-[3-(furan-2-yl)-5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dihydropyrazol-2-yl]ethanone

1-[3-(furan-2-yl)-5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 46939154) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)-5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(furan-2-yl)-5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID46939154
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name1-[3-(furan-2-yl)-5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1c1ccco1
InChIInChI=1S/C28H38N2O3/c1-17(31)30-25(26-5-4-14-33-26)16-24(29-30)23-9-8-21-20-7-6-18-15-19(32)10-12-27(18,2)22(20)11-13-28(21,23)3/h4-6,14,19-23,25,32H,7-13,15-16H2,1-3H3/t19-,20-,21-,22-,23+,25?,27-,28-/m0/s1
InChIKeyMRPVTYHWRAZMHD-WPCUILGGSA-N
XLogP5.87
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(furan-2-yl)-5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dihydropyrazol-2-yl]ethanone with MolForge

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Related Compounds

1-[5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46939153
1-[5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46939155
(3S,8S,9S,10R,13S,14S,17S)-17-[2-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 56851096
1-[(3S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819576
1-[(3R,8R,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162915821
(3S,8S,9S,10R,13S,14S,17S)-17-[2-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 56850713
actinium;1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 20593833
(3S,10R,13S,17S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134934003
(3S,8S,10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155445641
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-yl)-5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-(furan-2-yl)-5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dihydropyrazol-2-yl]ethanone (CID 46939154) is 1-[3-(furan-2-yl)-5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(furan-2-yl)-5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-(furan-2-yl)-5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C([C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1c1ccco1.
What is the InChIKey of 1-[3-(furan-2-yl)-5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is MRPVTYHWRAZMHD-WPCUILGGSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-17(31)30-25(26-5-4-14-33-26)16-24(29-30)23-9-8-21-20-7-6-18-15-19(32)10-12-27(18,2)22(20)11-13-28(21,23)3/h4-6,14,19-23,25,32H,7-13,15-16H2,1-3H3/t19-,20-,21-,22-,23+,25?,27-,28-/m0/s1.
What are the key properties of 1-[3-(furan-2-yl)-5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-(furan-2-yl)-5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 450.62 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-yl)-5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 46939154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).