[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]-trimethylazanium

C29H36NO2+ — CID 50997760

IUPAC[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]-trimethylazanium
SMILESC[C@]12CCC3c4ccc(O)cc4CCC3C1CC[C@@]2(O)C#Cc1ccc([N+](C)(C)C)cc1
InChIInChI=1S/C29H35NO2/c1-28-16-14-25-24-12-10-23(31)19-21(24)7-11-26(25)27(28)15-18-29(28,32)17-13-20-5-8-22(9-6-20)30(2,3)4/h5-6,8-10,12,19,25-27,32H,7,11,14-16,18H2,1-4H3/p+1/t25?,26?,27?,28-,29-/m0/s1
InChIKeyLFBIANRJUBEHEF-VVYVRQOISA-O
MW430.61 g/mol
LogP5.23
Rot. Bonds1

About [4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]-trimethylazanium

[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]-trimethylazanium (PubChem CID 50997760) has the molecular formula C29H36NO2+ and a molecular weight of 430.61 g/mol. Its IUPAC name is [4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]-trimethylazanium
PubChem CID50997760
Molecular FormulaC29H36NO2+
Molecular Weight430.61 g/mol
Exact Mass430.27
IUPAC Name[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]-trimethylazanium
SMILESC[C@]12CCC3c4ccc(O)cc4CCC3C1CC[C@@]2(O)C#Cc1ccc([N+](C)(C)C)cc1
InChIInChI=1S/C29H35NO2/c1-28-16-14-25-24-12-10-23(31)19-21(24)7-11-26(25)27(28)15-18-29(28,32)17-13-20-5-8-22(9-6-20)30(2,3)4/h5-6,8-10,12,19,25-27,32H,7,11,14-16,18H2,1-4H3/p+1/t25?,26?,27?,28-,29-/m0/s1
InChIKeyLFBIANRJUBEHEF-VVYVRQOISA-O
XLogP5.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]-trimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]-trimethylazanium?
The IUPAC name of [4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]-trimethylazanium (CID 50997760) is [4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]-trimethylazanium.
What is the SMILES notation for [4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]-trimethylazanium?
The canonical SMILES for [4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]-trimethylazanium is C[C@]12CCC3c4ccc(O)cc4CCC3C1CC[C@@]2(O)C#Cc1ccc([N+](C)(C)C)cc1.
What is the InChIKey of [4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]-trimethylazanium?
The InChIKey is LFBIANRJUBEHEF-VVYVRQOISA-O. The full InChI is InChI=1S/C29H35NO2/c1-28-16-14-25-24-12-10-23(31)19-21(24)7-11-26(25)27(28)15-18-29(28,32)17-13-20-5-8-22(9-6-20)30(2,3)4/h5-6,8-10,12,19,25-27,32H,7,11,14-16,18H2,1-4H3/p+1/t25?,26?,27?,28-,29-/m0/s1.
What are the key properties of [4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]-trimethylazanium?
[4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]-trimethylazanium has a molecular weight of 430.61 g/mol, XLogP of 5.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(13S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]-trimethylazanium is sourced from PubChem (CID 50997760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).