2-[[(8S,9S,13S,14S)-13-methyl-17-(6-methyl-3-pyridinyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid

C26H29NO3 — CID 72946354

IUPAC2-[[(8S,9S,13S,14S)-13-methyl-17-(6-methyl-3-pyridinyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid
SMILESCc1ccc(C2=CC[C@H]3[C@@H]4CCc5cc(OCC(=O)O)ccc5[C@H]4CC[C@]23C)cn1
InChIInChI=1S/C26H29NO3/c1-16-3-4-18(14-27-16)23-9-10-24-22-7-5-17-13-19(30-15-25(28)29)6-8-20(17)21(22)11-12-26(23,24)2/h3-4,6,8-9,13-14,21-22,24H,5,7,10-12,15H2,1-2H3,(H,28,29)/t21-,22-,24+,26-/m1/s1
InChIKeyDNVMBGMCDVHYAA-WUUJFSMWSA-N
MW403.52 g/mol
LogP5.40
Rot. Bonds4

About 2-[[(8S,9S,13S,14S)-13-methyl-17-(6-methyl-3-pyridinyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid

2-[[(8S,9S,13S,14S)-13-methyl-17-(6-methyl-3-pyridinyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid (PubChem CID 72946354) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is 2-[[(8S,9S,13S,14S)-13-methyl-17-(6-methyl-3-pyridinyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(8S,9S,13S,14S)-13-methyl-17-(6-methyl-3-pyridinyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid
PubChem CID72946354
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name2-[[(8S,9S,13S,14S)-13-methyl-17-(6-methyl-3-pyridinyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid
SMILESCc1ccc(C2=CC[C@H]3[C@@H]4CCc5cc(OCC(=O)O)ccc5[C@H]4CC[C@]23C)cn1
InChIInChI=1S/C26H29NO3/c1-16-3-4-18(14-27-16)23-9-10-24-22-7-5-17-13-19(30-15-25(28)29)6-8-20(17)21(22)11-12-26(23,24)2/h3-4,6,8-9,13-14,21-22,24H,5,7,10-12,15H2,1-2H3,(H,28,29)/t21-,22-,24+,26-/m1/s1
InChIKeyDNVMBGMCDVHYAA-WUUJFSMWSA-N
XLogP5.40
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[(8S,9S,13S,14S)-13-methyl-17-(6-methyl-3-pyridinyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(8S,9S,13S,14S)-13-methyl-17-(6-methyl-3-pyridinyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid?
The IUPAC name of 2-[[(8S,9S,13S,14S)-13-methyl-17-(6-methyl-3-pyridinyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid (CID 72946354) is 2-[[(8S,9S,13S,14S)-13-methyl-17-(6-methyl-3-pyridinyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(8S,9S,13S,14S)-13-methyl-17-(6-methyl-3-pyridinyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(8S,9S,13S,14S)-13-methyl-17-(6-methyl-3-pyridinyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid is Cc1ccc(C2=CC[C@H]3[C@@H]4CCc5cc(OCC(=O)O)ccc5[C@H]4CC[C@]23C)cn1.
What is the InChIKey of 2-[[(8S,9S,13S,14S)-13-methyl-17-(6-methyl-3-pyridinyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid?
The InChIKey is DNVMBGMCDVHYAA-WUUJFSMWSA-N. The full InChI is InChI=1S/C26H29NO3/c1-16-3-4-18(14-27-16)23-9-10-24-22-7-5-17-13-19(30-15-25(28)29)6-8-20(17)21(22)11-12-26(23,24)2/h3-4,6,8-9,13-14,21-22,24H,5,7,10-12,15H2,1-2H3,(H,28,29)/t21-,22-,24+,26-/m1/s1.
What are the key properties of 2-[[(8S,9S,13S,14S)-13-methyl-17-(6-methyl-3-pyridinyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid?
2-[[(8S,9S,13S,14S)-13-methyl-17-(6-methyl-3-pyridinyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid has a molecular weight of 403.52 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8S,9S,13S,14S)-13-methyl-17-(6-methyl-3-pyridinyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid is sourced from PubChem (CID 72946354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).