(13S,17S)-17-hydroxy-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylic acid

C20H20O4 — CID 101287778

IUPAC(13S,17S)-17-hydroxy-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylic acid
SMILESCOc1ccc2c3c(ccc2c1)C1=C(C(=O)O)C[C@H](O)[C@@]1(C)CC3
InChIInChI=1S/C20H20O4/c1-20-8-7-14-13-6-4-12(24-2)9-11(13)3-5-15(14)18(20)16(19(22)23)10-17(20)21/h3-6,9,17,21H,7-8,10H2,1-2H3,(H,22,23)/t17-,20+/m0/s1
InChIKeyNOWHEHTXMQNLNS-FXAWDEMLSA-N
MW324.38 g/mol
LogP3.40
Rot. Bonds2

About (13S,17S)-17-hydroxy-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylic acid

(13S,17S)-17-hydroxy-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylic acid (PubChem CID 101287778) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (13S,17S)-17-hydroxy-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylic acid.

Molecular Properties

Compound Name(13S,17S)-17-hydroxy-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylic acid
PubChem CID101287778
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(13S,17S)-17-hydroxy-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylic acid
SMILESCOc1ccc2c3c(ccc2c1)C1=C(C(=O)O)C[C@H](O)[C@@]1(C)CC3
InChIInChI=1S/C20H20O4/c1-20-8-7-14-13-6-4-12(24-2)9-11(13)3-5-15(14)18(20)16(19(22)23)10-17(20)21/h3-6,9,17,21H,7-8,10H2,1-2H3,(H,22,23)/t17-,20+/m0/s1
InChIKeyNOWHEHTXMQNLNS-FXAWDEMLSA-N
XLogP3.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (13S,17S)-17-hydroxy-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylic acid?
The IUPAC name of (13S,17S)-17-hydroxy-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylic acid (CID 101287778) is (13S,17S)-17-hydroxy-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylic acid.
What is the SMILES notation for (13S,17S)-17-hydroxy-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylic acid?
The canonical SMILES for (13S,17S)-17-hydroxy-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylic acid is COc1ccc2c3c(ccc2c1)C1=C(C(=O)O)C[C@H](O)[C@@]1(C)CC3.
What is the InChIKey of (13S,17S)-17-hydroxy-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylic acid?
The InChIKey is NOWHEHTXMQNLNS-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H20O4/c1-20-8-7-14-13-6-4-12(24-2)9-11(13)3-5-15(14)18(20)16(19(22)23)10-17(20)21/h3-6,9,17,21H,7-8,10H2,1-2H3,(H,22,23)/t17-,20+/m0/s1.
What are the key properties of (13S,17S)-17-hydroxy-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylic acid?
(13S,17S)-17-hydroxy-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17S)-17-hydroxy-3-methoxy-13-methyl-11,12,16,17-tetrahydrocyclopenta[a]phenanthrene-15-carboxylic acid is sourced from PubChem (CID 101287778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).