2-[(8R,9R,13R,17S)-9-hydroxy-3-methoxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid

C21H28O4 — CID 70263840

IUPAC2-[(8R,9R,13R,17S)-9-hydroxy-3-methoxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid
SMILESCOc1ccc2c(c1)CC[C@@H]1C3CC[C@@H](CC(=O)O)[C@@]3(C)CC[C@]21O
InChIInChI=1S/C21H28O4/c1-20-9-10-21(24)16-8-5-15(25-2)11-13(16)3-6-18(21)17(20)7-4-14(20)12-19(22)23/h5,8,11,14,17-18,24H,3-4,6-7,9-10,12H2,1-2H3,(H,22,23)/t14-,17?,18+,20+,21-/m0/s1
InChIKeySMNHVGHQKXWVFE-NZSZNJCFSA-N
MW344.45 g/mol
LogP3.75
Rot. Bonds3

About 2-[(8R,9R,13R,17S)-9-hydroxy-3-methoxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid

2-[(8R,9R,13R,17S)-9-hydroxy-3-methoxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid (PubChem CID 70263840) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 2-[(8R,9R,13R,17S)-9-hydroxy-3-methoxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid.

Molecular Properties

Compound Name2-[(8R,9R,13R,17S)-9-hydroxy-3-methoxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid
PubChem CID70263840
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name2-[(8R,9R,13R,17S)-9-hydroxy-3-methoxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid
SMILESCOc1ccc2c(c1)CC[C@@H]1C3CC[C@@H](CC(=O)O)[C@@]3(C)CC[C@]21O
InChIInChI=1S/C21H28O4/c1-20-9-10-21(24)16-8-5-15(25-2)11-13(16)3-6-18(21)17(20)7-4-14(20)12-19(22)23/h5,8,11,14,17-18,24H,3-4,6-7,9-10,12H2,1-2H3,(H,22,23)/t14-,17?,18+,20+,21-/m0/s1
InChIKeySMNHVGHQKXWVFE-NZSZNJCFSA-N
XLogP3.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(8R,9R,13R,17S)-9-hydroxy-3-methoxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9R,13R,17S)-9-hydroxy-3-methoxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid?
The IUPAC name of 2-[(8R,9R,13R,17S)-9-hydroxy-3-methoxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid (CID 70263840) is 2-[(8R,9R,13R,17S)-9-hydroxy-3-methoxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid.
What is the SMILES notation for 2-[(8R,9R,13R,17S)-9-hydroxy-3-methoxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid?
The canonical SMILES for 2-[(8R,9R,13R,17S)-9-hydroxy-3-methoxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid is COc1ccc2c(c1)CC[C@@H]1C3CC[C@@H](CC(=O)O)[C@@]3(C)CC[C@]21O.
What is the InChIKey of 2-[(8R,9R,13R,17S)-9-hydroxy-3-methoxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid?
The InChIKey is SMNHVGHQKXWVFE-NZSZNJCFSA-N. The full InChI is InChI=1S/C21H28O4/c1-20-9-10-21(24)16-8-5-15(25-2)11-13(16)3-6-18(21)17(20)7-4-14(20)12-19(22)23/h5,8,11,14,17-18,24H,3-4,6-7,9-10,12H2,1-2H3,(H,22,23)/t14-,17?,18+,20+,21-/m0/s1.
What are the key properties of 2-[(8R,9R,13R,17S)-9-hydroxy-3-methoxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid?
2-[(8R,9R,13R,17S)-9-hydroxy-3-methoxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid has a molecular weight of 344.45 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9R,13R,17S)-9-hydroxy-3-methoxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid is sourced from PubChem (CID 70263840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).