2-(3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid

C25H38O4 — CID 163044671

IUPAC2-(3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid
SMILESCC(C(=O)O)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CC(O)C12C
InChIInChI=1S/C25H38O4/c1-14(21(28)29)15-9-12-24(5)16-7-8-18-22(2,3)19(26)10-11-23(18,4)17(16)13-20(27)25(15,24)6/h7,13-15,18-20,26-27H,8-12H2,1-6H3,(H,28,29)
InChIKeyBRPIABZRYYNFFV-UHFFFAOYSA-N
MW402.58 g/mol
LogP4.56
Rot. Bonds2

About 2-(3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid

2-(3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid (PubChem CID 163044671) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is 2-(3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid.

Molecular Properties

Compound Name2-(3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid
PubChem CID163044671
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name2-(3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid
SMILESCC(C(=O)O)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CC(O)C12C
InChIInChI=1S/C25H38O4/c1-14(21(28)29)15-9-12-24(5)16-7-8-18-22(2,3)19(26)10-11-23(18,4)17(16)13-20(27)25(15,24)6/h7,13-15,18-20,26-27H,8-12H2,1-6H3,(H,28,29)
InChIKeyBRPIABZRYYNFFV-UHFFFAOYSA-N
XLogP4.56
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-(3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid with MolForge

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Related Compounds

(Z,6R)-6-[(3S,10S,12R,13R,14S,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 11179809
(2R)-2-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
CID 56842629
(3S,10S,13R,14R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15765014
4-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
CID 75214752
(3S,5R,10S,13R,14R,17R)-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 90670063
(2R,3R,5R,10S,12S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,3,12-triol
CID 10696940
2-[2-[(3R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-4-methyl-2H-furan-5-one
CID 53354297
(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidenehexanoic acid
CID 10528367
(3R,5S,10S,13R,14R,17R)-17-[(2R,4S)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162977613
6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-3-ene-2,5-diol
CID 74397422
2-[4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentylidene]propane-1,3-diol
CID 14395299
(2S,5S,6R,9R,13S,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-1(20),11-dien-8-one
CID 162954387

Frequently Asked Questions

What is the IUPAC name of 2-(3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid?
The IUPAC name of 2-(3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid (CID 163044671) is 2-(3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid.
What is the SMILES notation for 2-(3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid?
The canonical SMILES for 2-(3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid is CC(C(=O)O)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CC(O)C12C.
What is the InChIKey of 2-(3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid?
The InChIKey is BRPIABZRYYNFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O4/c1-14(21(28)29)15-9-12-24(5)16-7-8-18-22(2,3)19(26)10-11-23(18,4)17(16)13-20(27)25(15,24)6/h7,13-15,18-20,26-27H,8-12H2,1-6H3,(H,28,29).
What are the key properties of 2-(3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid?
2-(3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid has a molecular weight of 402.58 g/mol, XLogP of 4.56, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid is sourced from PubChem (CID 163044671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).