2-[[(3S,8S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoacetic acid

C29H46O4 — CID 174284741

IUPAC2-[[(3S,8S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoacetic acid
SMILESCC(C)CCC[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C(=O)O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C29H46O4/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(33-27(32)26(30)31)13-15-28(20,4)25(22)14-16-29(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,30,31)/t19-,21+,22+,23?,24+,25?,28+,29-/m1/s1
InChIKeyXCXDKIUJEGJDJL-MDHFQSHQSA-N
MW458.68 g/mol
LogP7.02
Rot. Bonds6

About 2-[[(3S,8S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoacetic acid

2-[[(3S,8S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoacetic acid (PubChem CID 174284741) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is 2-[[(3S,8S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[(3S,8S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoacetic acid
PubChem CID174284741
Molecular FormulaC29H46O4
Molecular Weight458.68 g/mol
Exact Mass458.34
IUPAC Name2-[[(3S,8S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoacetic acid
SMILESCC(C)CCC[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C(=O)O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C29H46O4/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(33-27(32)26(30)31)13-15-28(20,4)25(22)14-16-29(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,30,31)/t19-,21+,22+,23?,24+,25?,28+,29-/m1/s1
InChIKeyXCXDKIUJEGJDJL-MDHFQSHQSA-N
XLogP7.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(3S,8S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoacetic acid with MolForge

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Related Compounds

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-2-methylbut-2-enoate
CID 99570377
[(3R,8S,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-2-methylbut-2-enoate
CID 11885812
[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate
CID 147841236
[(3R,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124900534
[(10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 167169582
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6427285
[(3S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonochloridate
CID 124917309
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate
CID 99571212
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate
CID 14538146
[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate
CID 70988910
1-O-[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[(3S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
CID 124897766
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonochloridate
CID 99573263

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,8S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoacetic acid?
The IUPAC name of 2-[[(3S,8S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoacetic acid (CID 174284741) is 2-[[(3S,8S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[[(3S,8S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoacetic acid?
The canonical SMILES for 2-[[(3S,8S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoacetic acid is CC(C)CCC[C@@H](C)C1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C(=O)O)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of 2-[[(3S,8S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoacetic acid?
The InChIKey is XCXDKIUJEGJDJL-MDHFQSHQSA-N. The full InChI is InChI=1S/C29H46O4/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(33-27(32)26(30)31)13-15-28(20,4)25(22)14-16-29(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,30,31)/t19-,21+,22+,23?,24+,25?,28+,29-/m1/s1.
What are the key properties of 2-[[(3S,8S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoacetic acid?
2-[[(3S,8S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoacetic acid has a molecular weight of 458.68 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,8S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoacetic acid is sourced from PubChem (CID 174284741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).