4-[[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxybutanoic acid

C24H33NO7 — CID 90968903

IUPAC4-[[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxybutanoic acid
SMILESC[C@]12CC[C@H](OC(=O)NC(O)CCC(=O)O)C=C1CC(=O)C1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C24H33NO7/c1-23-9-7-14(32-22(31)25-19(28)5-6-20(29)30)11-13(23)12-17(26)21-15-3-4-18(27)24(15,2)10-8-16(21)23/h11,14-16,19,21,28H,3-10,12H2,1-2H3,(H,25,31)(H,29,30)/t14-,15?,16?,19?,21?,23-,24-/m0/s1
InChIKeyZEQLNGWEFVPAJG-QVZNUJRMSA-N
MW447.53 g/mol
LogP2.98
Rot. Bonds5

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

4-[[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxybutanoic acid (PubChem CID 90968903) has the molecular formula C24H33NO7 and a molecular weight of 447.53 g/mol. Its IUPAC name is 4-[[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxybutanoic acid
PubChem CID90968903
Molecular FormulaC24H33NO7
Molecular Weight447.53 g/mol
Exact Mass447.23
IUPAC Name4-[[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxybutanoic acid
SMILESC[C@]12CC[C@H](OC(=O)NC(O)CCC(=O)O)C=C1CC(=O)C1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C24H33NO7/c1-23-9-7-14(32-22(31)25-19(28)5-6-20(29)30)11-13(23)12-17(26)21-15-3-4-18(27)24(15,2)10-8-16(21)23/h11,14-16,19,21,28H,3-10,12H2,1-2H3,(H,25,31)(H,29,30)/t14-,15?,16?,19?,21?,23-,24-/m0/s1
InChIKeyZEQLNGWEFVPAJG-QVZNUJRMSA-N
XLogP2.98
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(8R,9S,10R,13S,14S)-10,13-dimethyl-6,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 57032945
4-[[(3R,8S,9R,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 124867880
[(3S,7R,10R,13S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] methyl carbonate
CID 134866475
[(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] butanoate
CID 10270782
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15541561
2-[[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-ylidene]amino]oxyacetic acid
CID 87478816
[(8R,9R,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57162212
methyl (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylate
CID 10286773
(10,13-dimethyl-17-oxo-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 540973
[(8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 170987990
[(3S,8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11888126
7-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid
CID 10459540

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxybutanoic acid?
The IUPAC name of 4-[[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxybutanoic acid (CID 90968903) is 4-[[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for 4-[[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxybutanoic acid?
The canonical SMILES for 4-[[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxybutanoic acid is C[C@]12CC[C@H](OC(=O)NC(O)CCC(=O)O)C=C1CC(=O)C1C2CC[C@]2(C)C(=O)CCC12.
What is the InChIKey of 4-[[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxybutanoic acid?
The InChIKey is ZEQLNGWEFVPAJG-QVZNUJRMSA-N. The full InChI is InChI=1S/C24H33NO7/c1-23-9-7-14(32-22(31)25-19(28)5-6-20(29)30)11-13(23)12-17(26)21-15-3-4-18(27)24(15,2)10-8-16(21)23/h11,14-16,19,21,28H,3-10,12H2,1-2H3,(H,25,31)(H,29,30)/t14-,15?,16?,19?,21?,23-,24-/m0/s1.
What are the key properties of 4-[[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxybutanoic acid?
4-[[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxybutanoic acid has a molecular weight of 447.53 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,6,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 90968903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).