3-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid

C28H32N2O4 — CID 71542347

IUPAC3-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid
SMILESCOc1cncc(C2=CC[C@H]3[C@@H]4CCc5cc(C(=O)NCCC(=O)O)ccc5[C@H]4CC[C@]23C)c1
InChIInChI=1S/C28H32N2O4/c1-28-11-9-22-21-5-4-18(27(33)30-12-10-26(31)32)13-17(21)3-6-23(22)25(28)8-7-24(28)19-14-20(34-2)16-29-15-19/h4-5,7,13-16,22-23,25H,3,6,8-12H2,1-2H3,(H,30,33)(H,31,32)/t22-,23-,25+,28-/m1/s1
InChIKeyROUZGKLJECIXEC-XVTSZCMISA-N
MW460.57 g/mol
LogP4.84
Rot. Bonds6

About 3-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid

3-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid (PubChem CID 71542347) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 3-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid
PubChem CID71542347
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name3-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid
SMILESCOc1cncc(C2=CC[C@H]3[C@@H]4CCc5cc(C(=O)NCCC(=O)O)ccc5[C@H]4CC[C@]23C)c1
InChIInChI=1S/C28H32N2O4/c1-28-11-9-22-21-5-4-18(27(33)30-12-10-26(31)32)13-17(21)3-6-23(22)25(28)8-7-24(28)19-14-20(34-2)16-29-15-19/h4-5,7,13-16,22-23,25H,3,6,8-12H2,1-2H3,(H,30,33)(H,31,32)/t22-,23-,25+,28-/m1/s1
InChIKeyROUZGKLJECIXEC-XVTSZCMISA-N
XLogP4.84
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid (CID 71542347) is 3-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid is COc1cncc(C2=CC[C@H]3[C@@H]4CCc5cc(C(=O)NCCC(=O)O)ccc5[C@H]4CC[C@]23C)c1.
What is the InChIKey of 3-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid?
The InChIKey is ROUZGKLJECIXEC-XVTSZCMISA-N. The full InChI is InChI=1S/C28H32N2O4/c1-28-11-9-22-21-5-4-18(27(33)30-12-10-26(31)32)13-17(21)3-6-23(22)25(28)8-7-24(28)19-14-20(34-2)16-29-15-19/h4-5,7,13-16,22-23,25H,3,6,8-12H2,1-2H3,(H,30,33)(H,31,32)/t22-,23-,25+,28-/m1/s1.
What are the key properties of 3-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid?
3-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid has a molecular weight of 460.57 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71542347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).