HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
Huagongshe Open Program:[email protected]AI access: llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.7.8
  1. Home
  2. /Compound

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

HCID 219835
NotesReactions
Basic informationOverviewNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
5399-41-7
Standard SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3C(=O)C[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIKey
DFWCSGAJNBBVMR-JYHUSGTRSA-N
Molecular formula
C27H42O5
Average molar mass
446.6 g/mol
Monoisotopic mass
446.30322444

Overview

(R)-4-((3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7,11-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid is a triterpenoid.

Names & identifiers

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

Names & synonyms

NSC16145399-41-7MLS000736483NSC-1614NCIStruc1_001082NCIStruc2_001088(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,8,9,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acidCHEMBL1993798DTXSID90968807NCI1614CHEBI:184151NSC71292
Show more names
NSC-71292NCI60_0012003.BETA.-HYDROXY-7,4,14-TRIMETHYL-5.ALPHA.-CHOLAN-24-OIC ACID3beta-Hydroxy-4,4,14-trimethyl-7,11-dioxo-5alpha-cholan-24-oic acid3I(2)-Hydroxy-4,4,14-trimethyl-7,11-dioxo-5I+/--cholan-24-oic acid(R)-4-((3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7,11-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

Database identifiers

CAS
5399-41-7
PubChem CID
219835
DTXSID
DTXSID90968807
ChEMBL
CHEMBL1993798
ChEBI
CHEBI:184151

Properties

Computed structural properties

XLogP
4.2
Topological polar surface area
91.7 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
5
Rotatable bonds
4
Heavy atoms
32
Formal charge
0
Complexity
832

Related reactions

0 records
New reaction record

No reaction records under the current filter.

Compound notes

Loading…

On this pageBasic informationOverviewNames & identifiersPropertiesRelated reactionsCompound notes