2-[(8R,9S,10R,13S,14S)-17-formyl-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid

C21H26O4 — CID 90972733

IUPAC2-[(8R,9S,10R,13S,14S)-17-formyl-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid
SMILESC[C@]12CC[C@H]3[C@@H](C=CC4=C(CC(=O)O)C(O)C=C[C@@H]43)[C@@H]1CCC2C=O
InChIInChI=1S/C21H26O4/c1-21-9-8-15-13-5-7-19(23)17(10-20(24)25)14(13)3-4-16(15)18(21)6-2-12(21)11-22/h3-5,7,11-13,15-16,18-19,23H,2,6,8-10H2,1H3,(H,24,25)/t12?,13-,15+,16+,18-,19?,21+/m0/s1
InChIKeyCVWXXRJKHHJDGB-ORZPGIKZSA-N
MW342.44 g/mol
LogP3.13
Rot. Bonds3

About 2-[(8R,9S,10R,13S,14S)-17-formyl-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid

2-[(8R,9S,10R,13S,14S)-17-formyl-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid (PubChem CID 90972733) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-[(8R,9S,10R,13S,14S)-17-formyl-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(8R,9S,10R,13S,14S)-17-formyl-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid
PubChem CID90972733
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name2-[(8R,9S,10R,13S,14S)-17-formyl-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid
SMILESC[C@]12CC[C@H]3[C@@H](C=CC4=C(CC(=O)O)C(O)C=C[C@@H]43)[C@@H]1CCC2C=O
InChIInChI=1S/C21H26O4/c1-21-9-8-15-13-5-7-19(23)17(10-20(24)25)14(13)3-4-16(15)18(21)6-2-12(21)11-22/h3-5,7,11-13,15-16,18-19,23H,2,6,8-10H2,1H3,(H,24,25)/t12?,13-,15+,16+,18-,19?,21+/m0/s1
InChIKeyCVWXXRJKHHJDGB-ORZPGIKZSA-N
XLogP3.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(8R,9S,10R,13S,14S)-17-formyl-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9S,10R,13S,14S)-17-formyl-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid?
The IUPAC name of 2-[(8R,9S,10R,13S,14S)-17-formyl-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid (CID 90972733) is 2-[(8R,9S,10R,13S,14S)-17-formyl-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid.
What is the SMILES notation for 2-[(8R,9S,10R,13S,14S)-17-formyl-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid?
The canonical SMILES for 2-[(8R,9S,10R,13S,14S)-17-formyl-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid is C[C@]12CC[C@H]3[C@@H](C=CC4=C(CC(=O)O)C(O)C=C[C@@H]43)[C@@H]1CCC2C=O.
What is the InChIKey of 2-[(8R,9S,10R,13S,14S)-17-formyl-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid?
The InChIKey is CVWXXRJKHHJDGB-ORZPGIKZSA-N. The full InChI is InChI=1S/C21H26O4/c1-21-9-8-15-13-5-7-19(23)17(10-20(24)25)14(13)3-4-16(15)18(21)6-2-12(21)11-22/h3-5,7,11-13,15-16,18-19,23H,2,6,8-10H2,1H3,(H,24,25)/t12?,13-,15+,16+,18-,19?,21+/m0/s1.
What are the key properties of 2-[(8R,9S,10R,13S,14S)-17-formyl-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid?
2-[(8R,9S,10R,13S,14S)-17-formyl-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid has a molecular weight of 342.44 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9S,10R,13S,14S)-17-formyl-3-hydroxy-13-methyl-3,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]acetic acid is sourced from PubChem (CID 90972733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).