sodium 2-[(1R,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]propanoate

C22H32NNaO3 — CID 118718142

IUPACsodium 2-[(1R,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]propanoate
SMILESCC([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)N4C)C)C)C(=O)[O-].[Na+]
InChIInChI=1S/C22H33NO3.Na/c1-13(20(25)26)15-6-7-16-14-5-8-18-22(3,12-10-19(24)23(18)4)17(14)9-11-21(15,16)2;/h8,13-17H,5-7,9-12H2,1-4H3,(H,25,26);/q;+1/p-1/t13?,14-,15+,16-,17-,21+,22+;/m0./s1
InChIKeyBTNBMBMSUCDUAZ-SYOWWWSNSA-M
MW381.50 g/mol
LogP—
Rot. Bonds2

About sodium 2-[(1R,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]propanoate

sodium 2-[(1R,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]propanoate (PubChem CID 118718142) has the molecular formula C22H32NNaO3 and a molecular weight of 381.50 g/mol. Its IUPAC name is sodium 2-[(1R,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]propanoate.

Molecular Properties

Compound Namesodium 2-[(1R,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]propanoate
PubChem CID118718142
Molecular FormulaC22H32NNaO3
Molecular Weight381.50 g/mol
Exact Mass381.23
IUPAC Namesodium 2-[(1R,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]propanoate
SMILESCC([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)N4C)C)C)C(=O)[O-].[Na+]
InChIInChI=1S/C22H33NO3.Na/c1-13(20(25)26)15-6-7-16-14-5-8-18-22(3,12-10-19(24)23(18)4)17(14)9-11-21(15,16)2;/h8,13-17H,5-7,9-12H2,1-4H3,(H,25,26);/q;+1/p-1/t13?,14-,15+,16-,17-,21+,22+;/m0./s1
InChIKeyBTNBMBMSUCDUAZ-SYOWWWSNSA-M
XLogP—
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity676

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze sodium 2-[(1R,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(1R,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]propanoate?
The IUPAC name of sodium 2-[(1R,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]propanoate (CID 118718142) is sodium 2-[(1R,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]propanoate.
What is the SMILES notation for sodium 2-[(1R,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]propanoate?
The canonical SMILES for sodium 2-[(1R,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]propanoate is CC([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)N4C)C)C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[(1R,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]propanoate?
The InChIKey is BTNBMBMSUCDUAZ-SYOWWWSNSA-M. The full InChI is InChI=1S/C22H33NO3.Na/c1-13(20(25)26)15-6-7-16-14-5-8-18-22(3,12-10-19(24)23(18)4)17(14)9-11-21(15,16)2;/h8,13-17H,5-7,9-12H2,1-4H3,(H,25,26);/q;+1/p-1/t13?,14-,15+,16-,17-,21+,22+;/m0./s1.
What are the key properties of sodium 2-[(1R,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]propanoate?
sodium 2-[(1R,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]propanoate has a molecular weight of 381.50 g/mol, XLogP of not available, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(1R,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]propanoate is sourced from PubChem (CID 118718142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).