(4R)-4-[(3S,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,7-dioxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C24H36O5 — CID 5284029

IUPAC(4R)-4-[(3S,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,7-dioxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,22+,23-,24+/m1/s1
InChIKeyIVUZTHWHICWXQP-XLHJKXGJSA-N
MW404.55 g/mol
LogP3.87
Rot. Bonds4

About (4R)-4-[(3S,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,7-dioxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(3S,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,7-dioxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 5284029) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is (4R)-4-[(3S,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,7-dioxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3S,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,7-dioxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID5284029
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name(4R)-4-[(3S,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,7-dioxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,22+,23-,24+/m1/s1
InChIKeyIVUZTHWHICWXQP-XLHJKXGJSA-N
XLogP3.87
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R)-4-[(3S,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,7-dioxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,7-dioxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(3S,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,7-dioxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 5284029) is (4R)-4-[(3S,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,7-dioxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3S,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,7-dioxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(3S,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,7-dioxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC(=O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-4-[(3S,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,7-dioxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is IVUZTHWHICWXQP-XLHJKXGJSA-N. The full InChI is InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,22+,23-,24+/m1/s1.
What are the key properties of (4R)-4-[(3S,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,7-dioxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(3S,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,7-dioxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 404.55 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1,7-dioxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 5284029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).