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]-methylamino]propanoic acid

C29H34N2O4 — CID 71542445

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]-methylamino]propanoic acid
SMILESCOc1cncc(C2=CC[C@H]3[C@@H]4CCc5cc(C(=O)N(C)CCC(=O)O)ccc5[C@H]4CC[C@]23C)c1
InChIInChI=1S/C29H34N2O4/c1-29-12-10-23-22-6-5-19(28(34)31(2)13-11-27(32)33)14-18(22)4-7-24(23)26(29)9-8-25(29)20-15-21(35-3)17-30-16-20/h5-6,8,14-17,23-24,26H,4,7,9-13H2,1-3H3,(H,32,33)/t23-,24-,26+,29-/m1/s1
InChIKeyYYZZQXSNVRJFRS-MTJPYFAZSA-N
MW474.60 g/mol
LogP5.19
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]-methylamino]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]-methylamino]propanoic acid (PubChem CID 71542445) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 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]-methylamino]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]-methylamino]propanoic acid
PubChem CID71542445
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
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]-methylamino]propanoic acid
SMILESCOc1cncc(C2=CC[C@H]3[C@@H]4CCc5cc(C(=O)N(C)CCC(=O)O)ccc5[C@H]4CC[C@]23C)c1
InChIInChI=1S/C29H34N2O4/c1-29-12-10-23-22-6-5-19(28(34)31(2)13-11-27(32)33)14-18(22)4-7-24(23)26(29)9-8-25(29)20-15-21(35-3)17-30-16-20/h5-6,8,14-17,23-24,26H,4,7,9-13H2,1-3H3,(H,32,33)/t23-,24-,26+,29-/m1/s1
InChIKeyYYZZQXSNVRJFRS-MTJPYFAZSA-N
XLogP5.19
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.19
H-Bond Donors ≤ 51
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]-methylamino]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]-methylamino]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]-methylamino]propanoic acid (CID 71542445) 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]-methylamino]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]-methylamino]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]-methylamino]propanoic acid is COc1cncc(C2=CC[C@H]3[C@@H]4CCc5cc(C(=O)N(C)CCC(=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]-methylamino]propanoic acid?
The InChIKey is YYZZQXSNVRJFRS-MTJPYFAZSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-29-12-10-23-22-6-5-19(28(34)31(2)13-11-27(32)33)14-18(22)4-7-24(23)26(29)9-8-25(29)20-15-21(35-3)17-30-16-20/h5-6,8,14-17,23-24,26H,4,7,9-13H2,1-3H3,(H,32,33)/t23-,24-,26+,29-/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]-methylamino]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]-methylamino]propanoic acid has a molecular weight of 474.60 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 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]-methylamino]propanoic acid is sourced from PubChem (CID 71542445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).