(8S,9S,13S,14S)-1,13-dimethyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid

C25H27NO2 — CID 90358689

IUPAC(8S,9S,13S,14S)-1,13-dimethyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCc1cc(C(=O)O)cc2c1[C@H]1CC[C@]3(C)C(c4cccnc4)=CC[C@H]3[C@@H]1CC2
InChIInChI=1S/C25H27NO2/c1-15-12-18(24(27)28)13-16-5-6-19-20(23(15)16)9-10-25(2)21(7-8-22(19)25)17-4-3-11-26-14-17/h3-4,7,11-14,19-20,22H,5-6,8-10H2,1-2H3,(H,27,28)/t19-,20+,22+,25-/m1/s1
InChIKeyOZSPGOKXTXSPNJ-QIRSKFFZSA-N
MW373.50 g/mol
LogP5.64
Rot. Bonds2

About (8S,9S,13S,14S)-1,13-dimethyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid

(8S,9S,13S,14S)-1,13-dimethyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 90358689) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is (8S,9S,13S,14S)-1,13-dimethyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

Compound Name(8S,9S,13S,14S)-1,13-dimethyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid
PubChem CID90358689
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name(8S,9S,13S,14S)-1,13-dimethyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid
SMILESCc1cc(C(=O)O)cc2c1[C@H]1CC[C@]3(C)C(c4cccnc4)=CC[C@H]3[C@@H]1CC2
InChIInChI=1S/C25H27NO2/c1-15-12-18(24(27)28)13-16-5-6-19-20(23(15)16)9-10-25(2)21(7-8-22(19)25)17-4-3-11-26-14-17/h3-4,7,11-14,19-20,22H,5-6,8-10H2,1-2H3,(H,27,28)/t19-,20+,22+,25-/m1/s1
InChIKeyOZSPGOKXTXSPNJ-QIRSKFFZSA-N
XLogP5.64
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,9S,13S,14S)-1,13-dimethyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-1,13-dimethyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The IUPAC name of (8S,9S,13S,14S)-1,13-dimethyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid (CID 90358689) is (8S,9S,13S,14S)-1,13-dimethyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid.
What is the SMILES notation for (8S,9S,13S,14S)-1,13-dimethyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The canonical SMILES for (8S,9S,13S,14S)-1,13-dimethyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid is Cc1cc(C(=O)O)cc2c1[C@H]1CC[C@]3(C)C(c4cccnc4)=CC[C@H]3[C@@H]1CC2.
What is the InChIKey of (8S,9S,13S,14S)-1,13-dimethyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The InChIKey is OZSPGOKXTXSPNJ-QIRSKFFZSA-N. The full InChI is InChI=1S/C25H27NO2/c1-15-12-18(24(27)28)13-16-5-6-19-20(23(15)16)9-10-25(2)21(7-8-22(19)25)17-4-3-11-26-14-17/h3-4,7,11-14,19-20,22H,5-6,8-10H2,1-2H3,(H,27,28)/t19-,20+,22+,25-/m1/s1.
What are the key properties of (8S,9S,13S,14S)-1,13-dimethyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
(8S,9S,13S,14S)-1,13-dimethyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 373.50 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S)-1,13-dimethyl-17-pyridin-3-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 90358689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).