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

C25H40O6 — CID 70566821

IUPAC2-[(2R)-2-[(8S,9S,10S,13R,14S,17R)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid
SMILESC[C@H](CC(C(=O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC(O)(O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H40O6/c1-14(13-17(21(26)27)22(28)29)18-8-9-19-16-7-6-15-5-4-11-25(30,31)24(15,3)20(16)10-12-23(18,19)2/h14-20,30-31H,4-13H2,1-3H3,(H,26,27)(H,28,29)/t14-,15?,16+,18-,19+,20+,23-,24+/m1/s1
InChIKeyYXJBTXPGGGUUPO-FCFKHZQQSA-N
MW436.59 g/mol
LogP4.14
Rot. Bonds5

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

2-[(2R)-2-[(8S,9S,10S,13R,14S,17R)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid (PubChem CID 70566821) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is 2-[(2R)-2-[(8S,9S,10S,13R,14S,17R)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid.

Molecular Properties

Compound Name2-[(2R)-2-[(8S,9S,10S,13R,14S,17R)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid
PubChem CID70566821
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name2-[(2R)-2-[(8S,9S,10S,13R,14S,17R)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid
SMILESC[C@H](CC(C(=O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC(O)(O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H40O6/c1-14(13-17(21(26)27)22(28)29)18-8-9-19-16-7-6-15-5-4-11-25(30,31)24(15,3)20(16)10-12-23(18,19)2/h14-20,30-31H,4-13H2,1-3H3,(H,26,27)(H,28,29)/t14-,15?,16+,18-,19+,20+,23-,24+/m1/s1
InChIKeyYXJBTXPGGGUUPO-FCFKHZQQSA-N
XLogP4.14
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(4R)-4-[(8S,9S,10S,13R,14S,17R)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 69174338
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid
CID 67422765
methyl (5S,8S,9S,10S,13S,14S,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 67601560
(2S,4R)-4-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
CID 154976903
(8R,9S,10S,13R,14S,17R)-1-ethyl-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-ol
CID 141205069
(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane
CID 144617035
4-[(5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 130392407
potassium (4R)-2-amino-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 141194338
17-[(2R)-butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145358699
(4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-6-fluoro-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 67908242
(4R)-4-[(8R,9S,10S,13R,14S,17R)-2,2,3,3-tetrahydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 67052817
(6R)-6-[(8R,9S,10S,13R,14S,17R)-3,3-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 21252267

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(8S,9S,10S,13R,14S,17R)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid?
The IUPAC name of 2-[(2R)-2-[(8S,9S,10S,13R,14S,17R)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid (CID 70566821) is 2-[(2R)-2-[(8S,9S,10S,13R,14S,17R)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid.
What is the SMILES notation for 2-[(2R)-2-[(8S,9S,10S,13R,14S,17R)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid?
The canonical SMILES for 2-[(2R)-2-[(8S,9S,10S,13R,14S,17R)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid is C[C@H](CC(C(=O)O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC(O)(O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 2-[(2R)-2-[(8S,9S,10S,13R,14S,17R)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid?
The InChIKey is YXJBTXPGGGUUPO-FCFKHZQQSA-N. The full InChI is InChI=1S/C25H40O6/c1-14(13-17(21(26)27)22(28)29)18-8-9-19-16-7-6-15-5-4-11-25(30,31)24(15,3)20(16)10-12-23(18,19)2/h14-20,30-31H,4-13H2,1-3H3,(H,26,27)(H,28,29)/t14-,15?,16+,18-,19+,20+,23-,24+/m1/s1.
What are the key properties of 2-[(2R)-2-[(8S,9S,10S,13R,14S,17R)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid?
2-[(2R)-2-[(8S,9S,10S,13R,14S,17R)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid has a molecular weight of 436.59 g/mol, XLogP of 4.14, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(8S,9S,10S,13R,14S,17R)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid is sourced from PubChem (CID 70566821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).