(13S,14R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3-carboxylic acid

C19H20O2 — CID 70389001

IUPAC(13S,14R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3-carboxylic acid
SMILESC[C@@]12CCC[C@H]1c1ccc3cc(C(=O)O)ccc3c1CC2
InChIInChI=1S/C19H20O2/c1-19-9-2-3-17(19)16-7-4-12-11-13(18(20)21)5-6-14(12)15(16)8-10-19/h4-7,11,17H,2-3,8-10H2,1H3,(H,20,21)/t17-,19-/m0/s1
InChIKeyUSVMBQBMLWBGHW-HKUYNNGSSA-N
MW280.37 g/mol
LogP4.76
Rot. Bonds1

About (13S,14R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3-carboxylic acid

(13S,14R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 70389001) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is (13S,14R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

Compound Name(13S,14R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3-carboxylic acid
PubChem CID70389001
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name(13S,14R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3-carboxylic acid
SMILESC[C@@]12CCC[C@H]1c1ccc3cc(C(=O)O)ccc3c1CC2
InChIInChI=1S/C19H20O2/c1-19-9-2-3-17(19)16-7-4-12-11-13(18(20)21)5-6-14(12)15(16)8-10-19/h4-7,11,17H,2-3,8-10H2,1H3,(H,20,21)/t17-,19-/m0/s1
InChIKeyUSVMBQBMLWBGHW-HKUYNNGSSA-N
XLogP4.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-hydroxy-6,7,8,9,10,10a-hexahydro-5H-chrysene-6a-carboxylic acid
CID 165350978
6-fluoro-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-2-ol
CID 142530371
[(13S)-4-[(13S)-3,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-4-yl]-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-3-yl]phosphane
CID 59110904
(3aR,9bS)-6-chloro-7-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene
CID 159461596
(3aR,9bR)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene
CID 160711595
5,6-diaminonaphthalene-2-carboxylic acid
CID 23293419
3-(2,7-dihydroxy-2-methyl-3,4-dihydro-1H-phenanthren-1-yl)propanoic acid
CID 6432060
13-ethyl-3-hydroxy-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
CID 624464
5-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid;chloromethane
CID 159655491
naphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine
CID 174487733
1-[(13S,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 22808921
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964

Frequently Asked Questions

What is the IUPAC name of (13S,14R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The IUPAC name of (13S,14R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3-carboxylic acid (CID 70389001) is (13S,14R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3-carboxylic acid.
What is the SMILES notation for (13S,14R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The canonical SMILES for (13S,14R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3-carboxylic acid is C[C@@]12CCC[C@H]1c1ccc3cc(C(=O)O)ccc3c1CC2.
What is the InChIKey of (13S,14R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The InChIKey is USVMBQBMLWBGHW-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H20O2/c1-19-9-2-3-17(19)16-7-4-12-11-13(18(20)21)5-6-14(12)15(16)8-10-19/h4-7,11,17H,2-3,8-10H2,1H3,(H,20,21)/t17-,19-/m0/s1.
What are the key properties of (13S,14R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
(13S,14R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 280.37 g/mol, XLogP of 4.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,14R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 70389001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).