calcium (1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C20H26CaO5S — CID 3070412

IUPACcalcium (1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCC(C)c1cc2c(cc1S(=O)(=O)[O-])[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC2.[Ca+2]
InChIInChI=1S/C20H28O5S.Ca/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25;/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25);/q;+2/p-2/t17-,19-,20+;/m0./s1
InChIKeyARDPVXCPTNGYGN-PQRDQDNSSA-L
MW418.57 g/mol
LogP2.09
Rot. Bonds3

About calcium (1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

calcium (1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 3070412) has the molecular formula C20H26CaO5S and a molecular weight of 418.57 g/mol. Its IUPAC name is calcium (1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namecalcium (1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID3070412
Molecular FormulaC20H26CaO5S
Molecular Weight418.57 g/mol
Exact Mass418.11
IUPAC Namecalcium (1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCC(C)c1cc2c(cc1S(=O)(=O)[O-])[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC2.[Ca+2]
InChIInChI=1S/C20H28O5S.Ca/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25;/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25);/q;+2/p-2/t17-,19-,20+;/m0./s1
InChIKeyARDPVXCPTNGYGN-PQRDQDNSSA-L
XLogP2.09
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze calcium (1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate with MolForge

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Related Compounds

Ecabet sodium
CID 23663982
Ecabet
CID 65781
Ecabet (sodium)
CID 72187528
3-[4-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]propanoic acid
CID 121472069
Sulfodehydroabietic acid disodium salt
CID 163519
7-Isopropyl-1,4a-dimethyl-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 495574
Disodium;(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 13314379
C10-Sulfotetralin alkyl carboxylic acid
CID 139594408
C2-Sulfotetralin alkyl dicarboxylic acid
CID 139594734
C3-Sulfotetralin alkyl dicarboxylic acid
CID 139594807
C12-Sulfotetralin alkyl carboxylic acid
CID 139594970
C4-Sulfotetralin alkyl carboxylic acid
CID 139595212

Frequently Asked Questions

What is the IUPAC name of calcium (1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of calcium (1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 3070412) is calcium (1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for calcium (1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for calcium (1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is CC(C)c1cc2c(cc1S(=O)(=O)[O-])[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC2.[Ca+2].
What is the InChIKey of calcium (1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is ARDPVXCPTNGYGN-PQRDQDNSSA-L. The full InChI is InChI=1S/C20H28O5S.Ca/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25;/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25);/q;+2/p-2/t17-,19-,20+;/m0./s1.
What are the key properties of calcium (1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
calcium (1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 418.57 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium (1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 3070412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).