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

C32H54N2O5S — CID 173417438

IUPAC(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;bis(cyclohexanamine)
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](CS(=O)(=O)O)(C(=O)O)CCC[C@]21C.NC1CCCCC1.NC1CCCCC1
InChIInChI=1S/C20H28O5S.2C6H13N/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;2*7-6-4-2-1-3-5-6/h5,7,11,13,17H,4,6,8-10,12H2,1-3H3,(H,21,22)(H,23,24,25);2*6H,1-5,7H2/t17-,19-,20-;;/m1../s1
InChIKeyJKNFOXQVSSZSTJ-MUMAJMNHSA-N
MW578.86 g/mol
LogP6.33
Rot. Bonds4

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

(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;bis(cyclohexanamine) (PubChem CID 173417438) has the molecular formula C32H54N2O5S and a molecular weight of 578.86 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;bis(cyclohexanamine).

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;bis(cyclohexanamine)
PubChem CID173417438
Molecular FormulaC32H54N2O5S
Molecular Weight578.86 g/mol
Exact Mass578.38
IUPAC Name(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;bis(cyclohexanamine)
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](CS(=O)(=O)O)(C(=O)O)CCC[C@]21C.NC1CCCCC1.NC1CCCCC1
InChIInChI=1S/C20H28O5S.2C6H13N/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;2*7-6-4-2-1-3-5-6/h5,7,11,13,17H,4,6,8-10,12H2,1-3H3,(H,21,22)(H,23,24,25);2*6H,1-5,7H2/t17-,19-,20-;;/m1../s1
InChIKeyJKNFOXQVSSZSTJ-MUMAJMNHSA-N
XLogP6.33
TPSA143.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.86
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;bis(cyclohexanamine) with MolForge

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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;bis(cyclohexanamine)?
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;bis(cyclohexanamine) (CID 173417438) is (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;bis(cyclohexanamine).
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;bis(cyclohexanamine)?
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;bis(cyclohexanamine) is CC(C)c1ccc2c(c1)CC[C@H]1[C@@](CS(=O)(=O)O)(C(=O)O)CCC[C@]21C.NC1CCCCC1.NC1CCCCC1.
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;bis(cyclohexanamine)?
The InChIKey is JKNFOXQVSSZSTJ-MUMAJMNHSA-N. The full InChI is InChI=1S/C20H28O5S.2C6H13N/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;2*7-6-4-2-1-3-5-6/h5,7,11,13,17H,4,6,8-10,12H2,1-3H3,(H,21,22)(H,23,24,25);2*6H,1-5,7H2/t17-,19-,20-;;/m1../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;bis(cyclohexanamine)?
(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;bis(cyclohexanamine) has a molecular weight of 578.86 g/mol, XLogP of 6.33, 4 rotatable bonds, 4 hydrogen bond donors, and 5 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;bis(cyclohexanamine) is sourced from PubChem (CID 173417438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).