[(17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-2H-pyridine-3-carboxylate

C25H31NO3 — CID 11773781

IUPAC[(17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-2H-pyridine-3-carboxylate
SMILESCN1C=CC=C(C(=O)O[C@H]2CCC3C4CCc5cc(O)ccc5C4CCC32C)C1
InChIInChI=1S/C25H31NO3/c1-25-12-11-20-19-8-6-18(27)14-16(19)5-7-21(20)22(25)9-10-23(25)29-24(28)17-4-3-13-26(2)15-17/h3-4,6,8,13-14,20-23,27H,5,7,9-12,15H2,1-2H3/t20?,21?,22?,23-,25?/m0/s1
InChIKeyBDUYPBCWACSPAE-IZJILKLZSA-N
MW393.53 g/mol
LogP4.55
Rot. Bonds2

About [(17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-2H-pyridine-3-carboxylate

[(17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-2H-pyridine-3-carboxylate (PubChem CID 11773781) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is [(17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-2H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[(17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-2H-pyridine-3-carboxylate
PubChem CID11773781
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name[(17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-2H-pyridine-3-carboxylate
SMILESCN1C=CC=C(C(=O)O[C@H]2CCC3C4CCc5cc(O)ccc5C4CCC32C)C1
InChIInChI=1S/C25H31NO3/c1-25-12-11-20-19-8-6-18(27)14-16(19)5-7-21(20)22(25)9-10-23(25)29-24(28)17-4-3-13-26(2)15-17/h3-4,6,8,13-14,20-23,27H,5,7,9-12,15H2,1-2H3/t20?,21?,22?,23-,25?/m0/s1
InChIKeyBDUYPBCWACSPAE-IZJILKLZSA-N
XLogP4.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-2H-pyridine-3-carboxylate with MolForge

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Related Compounds

[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-4H-pyridine-3-carboxylate
CID 10091979
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2,2-dimethylpropanoate
CID 85170411
[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-hexyl-4H-pyridine-3-carboxylate
CID 10322173
4-[[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 124868010
[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] cyclohexanecarboxylate
CID 71431740
[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-chloro-5-sulfamoylbenzoate
CID 68819295
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-chloro-5-sulfamoylbenzoate
CID 11705846
[(8R,9S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
CID 130324494
[(8S,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 7060996
13-methyl-17-propan-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 165146086
[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-propan-2-ylpyridin-1-ium-3-carboxylate iodide
CID 10415072
[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-propylpyridin-1-ium-3-carboxylate
CID 10325182

Frequently Asked Questions

What is the IUPAC name of [(17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-2H-pyridine-3-carboxylate?
The IUPAC name of [(17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-2H-pyridine-3-carboxylate (CID 11773781) is [(17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-2H-pyridine-3-carboxylate.
What is the SMILES notation for [(17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-2H-pyridine-3-carboxylate?
The canonical SMILES for [(17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-2H-pyridine-3-carboxylate is CN1C=CC=C(C(=O)O[C@H]2CCC3C4CCc5cc(O)ccc5C4CCC32C)C1.
What is the InChIKey of [(17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-2H-pyridine-3-carboxylate?
The InChIKey is BDUYPBCWACSPAE-IZJILKLZSA-N. The full InChI is InChI=1S/C25H31NO3/c1-25-12-11-20-19-8-6-18(27)14-16(19)5-7-21(20)22(25)9-10-23(25)29-24(28)17-4-3-13-26(2)15-17/h3-4,6,8,13-14,20-23,27H,5,7,9-12,15H2,1-2H3/t20?,21?,22?,23-,25?/m0/s1.
What are the key properties of [(17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-2H-pyridine-3-carboxylate?
[(17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-2H-pyridine-3-carboxylate has a molecular weight of 393.53 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-2H-pyridine-3-carboxylate is sourced from PubChem (CID 11773781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).