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

C22H36N2O5S — CID 88685869

IUPAC(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;ethane-1,2-diamine
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](CS(=O)(=O)O)(C(=O)O)CCC[C@]21C.NCCN
InChIInChI=1S/C20H28O5S.C2H8N2/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;3-1-2-4/h5,7,11,13,17H,4,6,8-10,12H2,1-3H3,(H,21,22)(H,23,24,25);1-4H2/t17-,19-,20-;/m1./s1
InChIKeyHMVHEUVUBAAZTE-YGJXXQMASA-N
MW440.61 g/mol
LogP2.68
Rot. Bonds5

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

(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;ethane-1,2-diamine (PubChem CID 88685869) has the molecular formula C22H36N2O5S and a molecular weight of 440.61 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;ethane-1,2-diamine.

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;ethane-1,2-diamine
PubChem CID88685869
Molecular FormulaC22H36N2O5S
Molecular Weight440.61 g/mol
Exact Mass440.23
IUPAC Name(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;ethane-1,2-diamine
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](CS(=O)(=O)O)(C(=O)O)CCC[C@]21C.NCCN
InChIInChI=1S/C20H28O5S.C2H8N2/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;3-1-2-4/h5,7,11,13,17H,4,6,8-10,12H2,1-3H3,(H,21,22)(H,23,24,25);1-4H2/t17-,19-,20-;/m1./s1
InChIKeyHMVHEUVUBAAZTE-YGJXXQMASA-N
XLogP2.68
TPSA143.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 52.68
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;ethane-1,2-diamine 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;ethane-1,2-diamine?
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;ethane-1,2-diamine (CID 88685869) is (1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;ethane-1,2-diamine.
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;ethane-1,2-diamine?
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;ethane-1,2-diamine is CC(C)c1ccc2c(c1)CC[C@H]1[C@@](CS(=O)(=O)O)(C(=O)O)CCC[C@]21C.NCCN.
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;ethane-1,2-diamine?
The InChIKey is HMVHEUVUBAAZTE-YGJXXQMASA-N. The full InChI is InChI=1S/C20H28O5S.C2H8N2/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;3-1-2-4/h5,7,11,13,17H,4,6,8-10,12H2,1-3H3,(H,21,22)(H,23,24,25);1-4H2/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;ethane-1,2-diamine?
(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;ethane-1,2-diamine has a molecular weight of 440.61 g/mol, XLogP of 2.68, 5 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;ethane-1,2-diamine is sourced from PubChem (CID 88685869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).