(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2,6-diaminohexanoic acid

C26H42N2O7S — CID 88686571

IUPAC(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2,6-diaminohexanoic acid
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](CS(=O)(=O)O)(C(=O)O)CCC[C@]21C.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C20H28O5S.C6H14N2O2/c1-13(2)14-5-7-16-15(11-14)6-8-17-19(16,3)9-4-10-20(17,18(21)22)12-26(23,24)25;7-4-2-1-3-5(8)6(9)10/h5,7,11,13,17H,4,6,8-10,12H2,1-3H3,(H,21,22)(H,23,24,25);5H,1-4,7-8H2,(H,9,10)/t17-,19-,20-;5-/m10/s1
InChIKeyADGYBLHAHFKTIS-NUFINBQTSA-N
MW526.70 g/mol
LogP3.30
Rot. Bonds9

About (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2,6-diaminohexanoic acid

(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2,6-diaminohexanoic acid (PubChem CID 88686571) has the molecular formula C26H42N2O7S and a molecular weight of 526.70 g/mol. Its IUPAC name is (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2,6-diaminohexanoic acid.

Molecular Properties

Compound Name(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2,6-diaminohexanoic acid
PubChem CID88686571
Molecular FormulaC26H42N2O7S
Molecular Weight526.70 g/mol
Exact Mass526.27
IUPAC Name(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2,6-diaminohexanoic acid
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](CS(=O)(=O)O)(C(=O)O)CCC[C@]21C.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C20H28O5S.C6H14N2O2/c1-13(2)14-5-7-16-15(11-14)6-8-17-19(16,3)9-4-10-20(17,18(21)22)12-26(23,24)25;7-4-2-1-3-5(8)6(9)10/h5,7,11,13,17H,4,6,8-10,12H2,1-3H3,(H,21,22)(H,23,24,25);5H,1-4,7-8H2,(H,9,10)/t17-,19-,20-;5-/m10/s1
InChIKeyADGYBLHAHFKTIS-NUFINBQTSA-N
XLogP3.30
TPSA181.01 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.70
LogP ≤ 53.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2,6-diaminohexanoic acid?
The IUPAC name of (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2,6-diaminohexanoic acid (CID 88686571) is (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2,6-diaminohexanoic acid.
What is the SMILES notation for (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2,6-diaminohexanoic acid?
The canonical SMILES for (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2,6-diaminohexanoic acid is CC(C)c1ccc2c(c1)CC[C@H]1[C@@](CS(=O)(=O)O)(C(=O)O)CCC[C@]21C.NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2,6-diaminohexanoic acid?
The InChIKey is ADGYBLHAHFKTIS-NUFINBQTSA-N. The full InChI is InChI=1S/C20H28O5S.C6H14N2O2/c1-13(2)14-5-7-16-15(11-14)6-8-17-19(16,3)9-4-10-20(17,18(21)22)12-26(23,24)25;7-4-2-1-3-5(8)6(9)10/h5,7,11,13,17H,4,6,8-10,12H2,1-3H3,(H,21,22)(H,23,24,25);5H,1-4,7-8H2,(H,9,10)/t17-,19-,20-;5-/m10/s1.
What are the key properties of (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2,6-diaminohexanoic acid?
(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2,6-diaminohexanoic acid has a molecular weight of 526.70 g/mol, XLogP of 3.30, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(2S)-2,6-diaminohexanoic acid is sourced from PubChem (CID 88686571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).