(8R,9R,10S,13R,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-13-carboxylic acid

C18H28O2 — CID 150834881

IUPAC(8R,9R,10S,13R,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-13-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1[C@@H]1CCC3CCCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C18H28O2/c19-17(20)18-10-3-6-16(18)15-8-7-12-4-1-2-5-13(12)14(15)9-11-18/h12-16H,1-11H2,(H,19,20)/t12?,13-,14+,15+,16-,18+/m0/s1
InChIKeyKMTOVFYPXQHDNL-ZLNKDHKMSA-N
MW276.42 g/mol
LogP4.48
Rot. Bonds1

About (8R,9R,10S,13R,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-13-carboxylic acid

(8R,9R,10S,13R,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-13-carboxylic acid (PubChem CID 150834881) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (8R,9R,10S,13R,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-13-carboxylic acid.

Molecular Properties

Compound Name(8R,9R,10S,13R,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-13-carboxylic acid
PubChem CID150834881
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(8R,9R,10S,13R,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-13-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1[C@@H]1CCC3CCCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C18H28O2/c19-17(20)18-10-3-6-16(18)15-8-7-12-4-1-2-5-13(12)14(15)9-11-18/h12-16H,1-11H2,(H,19,20)/t12?,13-,14+,15+,16-,18+/m0/s1
InChIKeyKMTOVFYPXQHDNL-ZLNKDHKMSA-N
XLogP4.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (8R,9R,10S,13R,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-13-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13R,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-13-carboxylic acid?
The IUPAC name of (8R,9R,10S,13R,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-13-carboxylic acid (CID 150834881) is (8R,9R,10S,13R,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-13-carboxylic acid.
What is the SMILES notation for (8R,9R,10S,13R,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-13-carboxylic acid?
The canonical SMILES for (8R,9R,10S,13R,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-13-carboxylic acid is O=C(O)[C@@]12CCC[C@H]1[C@@H]1CCC3CCCC[C@@H]3[C@H]1CC2.
What is the InChIKey of (8R,9R,10S,13R,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-13-carboxylic acid?
The InChIKey is KMTOVFYPXQHDNL-ZLNKDHKMSA-N. The full InChI is InChI=1S/C18H28O2/c19-17(20)18-10-3-6-16(18)15-8-7-12-4-1-2-5-13(12)14(15)9-11-18/h12-16H,1-11H2,(H,19,20)/t12?,13-,14+,15+,16-,18+/m0/s1.
What are the key properties of (8R,9R,10S,13R,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-13-carboxylic acid?
(8R,9R,10S,13R,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-13-carboxylic acid has a molecular weight of 276.42 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13R,14S)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-13-carboxylic acid is sourced from PubChem (CID 150834881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).