(4R)-4-[(5S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-4,5,6,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

C24H32O5 — CID 5284107

IUPAC(4R)-4-[(5S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-4,5,6,8,9,11,14,15,16,17-decahydrocyclopenta[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]4CC(=O)C=C[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C24H32O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-9,13-14,16-18,22H,4-7,10-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
InChIKeyNSZARVPLZQBVHT-KLRNGDHRSA-N
MW400.52 g/mol
LogP3.85
Rot. Bonds4

About (4R)-4-[(5S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-4,5,6,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(5S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-4,5,6,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 5284107) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is (4R)-4-[(5S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-4,5,6,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(5S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-4,5,6,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID5284107
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(4R)-4-[(5S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-4,5,6,8,9,11,14,15,16,17-decahydrocyclopenta[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]4CC(=O)C=C[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C24H32O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-9,13-14,16-18,22H,4-7,10-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
InChIKeyNSZARVPLZQBVHT-KLRNGDHRSA-N
XLogP3.85
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R)-4-[(5S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-4,5,6,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid with MolForge

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Related Compounds

(4S)-4-[(5S,8R,9S,10S,13R,14R,17R)-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 7056836
(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5284120
(4R)-4-[(5S,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11875975
4-[(10R,13S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 58844147
CID 131888045
CID 131888045
methyl (4R)-4-[(5R,8R,10R,13R,17R)-10,13-dimethyl-3,12-dioxo-5,6,7,8,9,11,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 71130546
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;2-(trimethylazaniumyl)acetate
CID 170843953
(4R)-4-[(10S,13R,17R)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 145307226
4-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 3907272
(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5284023
(4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 11870434
(4R)-4-[(8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5284109

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(5S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-4,5,6,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(5S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-4,5,6,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 5284107) is (4R)-4-[(5S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-4,5,6,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(5S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-4,5,6,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(5S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-4,5,6,8,9,11,14,15,16,17-decahydrocyclopenta[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]4CC(=O)C=C[C@]4(C)[C@H]3CC(=O)[C@]12C.
What is the InChIKey of (4R)-4-[(5S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-4,5,6,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is NSZARVPLZQBVHT-KLRNGDHRSA-N. The full InChI is InChI=1S/C24H32O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h8-9,13-14,16-18,22H,4-7,10-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1.
What are the key properties of (4R)-4-[(5S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-4,5,6,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(5S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-4,5,6,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 400.52 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(5S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-4,5,6,8,9,11,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 5284107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).