[4-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone

C29H40N2O4 — CID 6724875

IUPAC[4-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESC[C@]12CC[C@H](O)CC1=CC=C1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CN1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C29H40N2O4/c1-27-10-7-21(32)18-20(27)5-6-22-23(27)8-11-28(2)24(22)9-12-29(28,34)19-30-13-15-31(16-14-30)26(33)25-4-3-17-35-25/h3-6,17,21,23-24,32,34H,7-16,18-19H2,1-2H3/t21-,23-,24-,27-,28-,29+/m0/s1
InChIKeyVLKZQJRGCIXFCH-GSQZFDRSSA-N
MW480.65 g/mol
LogP4.01
Rot. Bonds3

About [4-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 6724875) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is [4-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID6724875
Molecular FormulaC29H40N2O4
Molecular Weight480.65 g/mol
Exact Mass480.30
IUPAC Name[4-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESC[C@]12CC[C@H](O)CC1=CC=C1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CN1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C29H40N2O4/c1-27-10-7-21(32)18-20(27)5-6-22-23(27)8-11-28(2)24(22)9-12-29(28,34)19-30-13-15-31(16-14-30)26(33)25-4-3-17-35-25/h3-6,17,21,23-24,32,34H,7-16,18-19H2,1-2H3/t21-,23-,24-,27-,28-,29+/m0/s1
InChIKeyVLKZQJRGCIXFCH-GSQZFDRSSA-N
XLogP4.01
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone with MolForge

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Related Compounds

cyclohexyl-[5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
CID 4051346
[(2S,5S,6S,13S)-5-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(4-methoxyphenyl)methanone
CID 6725634
furan-2-yl-[4-[[1-[(2S)-oxan-2-yl]cyclobutyl]methyl]piperazin-1-yl]methanone
CID 164630611
furan-2-yl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 21026314
furan-2-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94897133
3-azaspiro[5.5]undecan-3-yl(furan-2-yl)methanone
CID 62867411
4-[4-(furan-2-carbonyl)piperazin-1-yl]butan-2-one
CID 82131455
azepan-1-yl(furan-2-yl)methanone
CID 5200992
furan-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 113073228
2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 1452094
1-(azepan-1-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 78789970
17-[[1-adamantylmethyl(2,3-dihydroxypropyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 3663721

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 6724875) is [4-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone is C[C@]12CC[C@H](O)CC1=CC=C1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CN1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [4-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is VLKZQJRGCIXFCH-GSQZFDRSSA-N. The full InChI is InChI=1S/C29H40N2O4/c1-27-10-7-21(32)18-20(27)5-6-22-23(27)8-11-28(2)24(22)9-12-29(28,34)19-30-13-15-31(16-14-30)26(33)25-4-3-17-35-25/h3-6,17,21,23-24,32,34H,7-16,18-19H2,1-2H3/t21-,23-,24-,27-,28-,29+/m0/s1.
What are the key properties of [4-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 480.65 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3S,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 6724875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).