[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pyridine-4-carboxylate

C24H27NO3 — CID 16730495

IUPAC[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pyridine-4-carboxylate
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)c1ccncc1
InChIInChI=1S/C24H27NO3/c1-24-11-8-19-18-5-3-17(26)14-16(18)2-4-20(19)21(24)6-7-22(24)28-23(27)15-9-12-25-13-10-15/h3,5,9-10,12-14,19-22,26H,2,4,6-8,11H2,1H3/t19-,20-,21+,22+,24+/m1/s1
InChIKeyIYZRMUUWUCGXAZ-NTYLBUJVSA-N
MW377.48 g/mol
LogP4.87
Rot. Bonds2

About [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pyridine-4-carboxylate

[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pyridine-4-carboxylate (PubChem CID 16730495) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pyridine-4-carboxylate
PubChem CID16730495
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pyridine-4-carboxylate
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)c1ccncc1
InChIInChI=1S/C24H27NO3/c1-24-11-8-19-18-5-3-17(26)14-16(18)2-4-20(19)21(24)6-7-22(24)28-23(27)15-9-12-25-13-10-15/h3,5,9-10,12-14,19-22,26H,2,4,6-8,11H2,1H3/t19-,20-,21+,22+,24+/m1/s1
InChIKeyIYZRMUUWUCGXAZ-NTYLBUJVSA-N
XLogP4.87
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pyridine-4-carboxylate?
The IUPAC name of [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pyridine-4-carboxylate (CID 16730495) is [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pyridine-4-carboxylate.
What is the SMILES notation for [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pyridine-4-carboxylate?
The canonical SMILES for [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pyridine-4-carboxylate is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)c1ccncc1.
What is the InChIKey of [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pyridine-4-carboxylate?
The InChIKey is IYZRMUUWUCGXAZ-NTYLBUJVSA-N. The full InChI is InChI=1S/C24H27NO3/c1-24-11-8-19-18-5-3-17(26)14-16(18)2-4-20(19)21(24)6-7-22(24)28-23(27)15-9-12-25-13-10-15/h3,5,9-10,12-14,19-22,26H,2,4,6-8,11H2,1H3/t19-,20-,21+,22+,24+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pyridine-4-carboxylate?
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pyridine-4-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pyridine-4-carboxylate is sourced from PubChem (CID 16730495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).