4-[[(8R,9S,10S,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

C23H35NO5 — CID 20845537

IUPAC4-[[(8R,9S,10S,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
SMILESC[C@]12CCC(OC(=O)CCC(=O)O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N\O)CC[C@@H]12
InChIInChI=1S/C23H35NO5/c1-22-11-9-15(29-21(27)8-7-20(25)26)13-14(22)3-4-16-17-5-6-19(24-28)23(17,2)12-10-18(16)22/h14-18,28H,3-13H2,1-2H3,(H,25,26)/b24-19-/t14?,15?,16-,17-,18-,22-,23-/m0/s1
InChIKeyXKAMRVKAOPCQFW-LNKSVWGWSA-N
MW405.54 g/mol
LogP4.64
Rot. Bonds4

About 4-[[(8R,9S,10S,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

4-[[(8R,9S,10S,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (PubChem CID 20845537) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is 4-[[(8R,9S,10S,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(8R,9S,10S,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
PubChem CID20845537
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Name4-[[(8R,9S,10S,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
SMILESC[C@]12CCC(OC(=O)CCC(=O)O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N\O)CC[C@@H]12
InChIInChI=1S/C23H35NO5/c1-22-11-9-15(29-21(27)8-7-20(25)26)13-14(22)3-4-16-17-5-6-19(24-28)23(17,2)12-10-18(16)22/h14-18,28H,3-13H2,1-2H3,(H,25,26)/b24-19-/t14?,15?,16-,17-,18-,22-,23-/m0/s1
InChIKeyXKAMRVKAOPCQFW-LNKSVWGWSA-N
XLogP4.64
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[(8R,9S,10S,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

7-[[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid
CID 130339203
4-[[(3S,5S,8S,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 11874150
(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) 3-aminopropanoate
CID 67042774
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] decanoate
CID 99569189
[(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate
CID 68614878
(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) decanoate
CID 5133534
[(3R,5S,8S,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 124923351
[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 54295614
(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) 4-[butyl(methyl)amino]-4-oxobutanoate
CID 70340535
[(3S,5S,8R,9R,10S,13S,14S,17E)-17-(acetylhydrazinylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 7088488
acetylene;ethane;(17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 166083324
4-[[(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 99568259

Frequently Asked Questions

What is the IUPAC name of 4-[[(8R,9S,10S,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(8R,9S,10S,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (CID 20845537) is 4-[[(8R,9S,10S,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(8R,9S,10S,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(8R,9S,10S,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is C[C@]12CCC(OC(=O)CCC(=O)O)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N\O)CC[C@@H]12.
What is the InChIKey of 4-[[(8R,9S,10S,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The InChIKey is XKAMRVKAOPCQFW-LNKSVWGWSA-N. The full InChI is InChI=1S/C23H35NO5/c1-22-11-9-15(29-21(27)8-7-20(25)26)13-14(22)3-4-16-17-5-6-19(24-28)23(17,2)12-10-18(16)22/h14-18,28H,3-13H2,1-2H3,(H,25,26)/b24-19-/t14?,15?,16-,17-,18-,22-,23-/m0/s1.
What are the key properties of 4-[[(8R,9S,10S,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
4-[[(8R,9S,10S,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid has a molecular weight of 405.54 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8R,9S,10S,13S,14S,17Z)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 20845537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).