4-[2-[(17R)-11,17-dihydroxy-10,12-dimethyl-3-oxo-1,2,6,7,8,9,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid

C25H34O8 — CID 51006780

IUPAC4-[2-[(17R)-11,17-dihydroxy-10,12-dimethyl-3-oxo-1,2,6,7,8,9,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
SMILESCC1C(O)C2C(CCC3=CC(=O)CCC32C)C2CC[C@](O)(C(=O)COC(=O)CCC(=O)O)C12
InChIInChI=1S/C25H34O8/c1-13-21-17(8-10-25(21,32)18(27)12-33-20(30)6-5-19(28)29)16-4-3-14-11-15(26)7-9-24(14,2)22(16)23(13)31/h11,13,16-17,21-23,31-32H,3-10,12H2,1-2H3,(H,28,29)/t13?,16?,17?,21?,22?,23?,24?,25-/m0/s1
InChIKeyGXYHOHAOQFJCPN-CJHPYPSNSA-N
MW462.54 g/mol
LogP2.05
Rot. Bonds6

About 4-[2-[(17R)-11,17-dihydroxy-10,12-dimethyl-3-oxo-1,2,6,7,8,9,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid

4-[2-[(17R)-11,17-dihydroxy-10,12-dimethyl-3-oxo-1,2,6,7,8,9,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid (PubChem CID 51006780) has the molecular formula C25H34O8 and a molecular weight of 462.54 g/mol. Its IUPAC name is 4-[2-[(17R)-11,17-dihydroxy-10,12-dimethyl-3-oxo-1,2,6,7,8,9,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[(17R)-11,17-dihydroxy-10,12-dimethyl-3-oxo-1,2,6,7,8,9,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
PubChem CID51006780
Molecular FormulaC25H34O8
Molecular Weight462.54 g/mol
Exact Mass462.23
IUPAC Name4-[2-[(17R)-11,17-dihydroxy-10,12-dimethyl-3-oxo-1,2,6,7,8,9,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
SMILESCC1C(O)C2C(CCC3=CC(=O)CCC32C)C2CC[C@](O)(C(=O)COC(=O)CCC(=O)O)C12
InChIInChI=1S/C25H34O8/c1-13-21-17(8-10-25(21,32)18(27)12-33-20(30)6-5-19(28)29)16-4-3-14-11-15(26)7-9-24(14,2)22(16)23(13)31/h11,13,16-17,21-23,31-32H,3-10,12H2,1-2H3,(H,28,29)/t13?,16?,17?,21?,22?,23?,24?,25-/m0/s1
InChIKeyGXYHOHAOQFJCPN-CJHPYPSNSA-N
XLogP2.05
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[2-[(17R)-11,17-dihydroxy-10,12-dimethyl-3-oxo-1,2,6,7,8,9,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 6400914
4-[2-[(8R,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 15030684
5-[2-[(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-5-oxopentanoic acid
CID 99574891
sodium 4-[2-[(8S,9S,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate
CID 71748788
(2S)-2-[[4-[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]pentanedioic acid
CID 99570651
(2S)-2-[[4-[2-[(8R,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]pentanedioic acid
CID 124924156
1-[4-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 3848112
1-O-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
CID 78318643
[2-[(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate
CID 50990171
(2S)-1-[4-[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 99569246
4-[(10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl)oxy]-4-oxobutanoic acid
CID 625020
(2S,3R)-2-[[(2R)-2-[[4-[2-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 163013784

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(17R)-11,17-dihydroxy-10,12-dimethyl-3-oxo-1,2,6,7,8,9,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[(17R)-11,17-dihydroxy-10,12-dimethyl-3-oxo-1,2,6,7,8,9,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid (CID 51006780) is 4-[2-[(17R)-11,17-dihydroxy-10,12-dimethyl-3-oxo-1,2,6,7,8,9,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[(17R)-11,17-dihydroxy-10,12-dimethyl-3-oxo-1,2,6,7,8,9,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[(17R)-11,17-dihydroxy-10,12-dimethyl-3-oxo-1,2,6,7,8,9,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid is CC1C(O)C2C(CCC3=CC(=O)CCC32C)C2CC[C@](O)(C(=O)COC(=O)CCC(=O)O)C12.
What is the InChIKey of 4-[2-[(17R)-11,17-dihydroxy-10,12-dimethyl-3-oxo-1,2,6,7,8,9,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid?
The InChIKey is GXYHOHAOQFJCPN-CJHPYPSNSA-N. The full InChI is InChI=1S/C25H34O8/c1-13-21-17(8-10-25(21,32)18(27)12-33-20(30)6-5-19(28)29)16-4-3-14-11-15(26)7-9-24(14,2)22(16)23(13)31/h11,13,16-17,21-23,31-32H,3-10,12H2,1-2H3,(H,28,29)/t13?,16?,17?,21?,22?,23?,24?,25-/m0/s1.
What are the key properties of 4-[2-[(17R)-11,17-dihydroxy-10,12-dimethyl-3-oxo-1,2,6,7,8,9,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid?
4-[2-[(17R)-11,17-dihydroxy-10,12-dimethyl-3-oxo-1,2,6,7,8,9,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid has a molecular weight of 462.54 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(17R)-11,17-dihydroxy-10,12-dimethyl-3-oxo-1,2,6,7,8,9,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 51006780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).