sodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate

C20H27NaO5S — CID 23663982

IUPACsodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate
SMILESCC(C)c1cc2c(cc1S(=O)(=O)[O-])[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2.[Na+]
InChIInChI=1S/C20H28O5S.Na/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;+1/p-1/t17-,19-,20-;/m1./s1
InChIKeyRCVIHORGZULVTN-YGJXXQMASA-M
MW402.49 g/mol
LogP0.81
Rot. Bonds3

About sodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate

sodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate (PubChem CID 23663982) has the molecular formula C20H27NaO5S and a molecular weight of 402.49 g/mol. Its IUPAC name is sodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate.

Molecular Properties

Compound Namesodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate
PubChem CID23663982
Molecular FormulaC20H27NaO5S
Molecular Weight402.49 g/mol
Exact Mass402.15
IUPAC Namesodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate
SMILESCC(C)c1cc2c(cc1S(=O)(=O)[O-])[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2.[Na+]
InChIInChI=1S/C20H28O5S.Na/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;+1/p-1/t17-,19-,20-;/m1./s1
InChIKeyRCVIHORGZULVTN-YGJXXQMASA-M
XLogP0.81
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate with MolForge

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Related Compounds

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
Calcium 12-sulfonatoabieta-8(14),9(11),12-trien-18-oate
CID 3070412
7-Isopropyl-1,4a-dimethyl-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 495574
2-[4-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalene-2-sulfonyl)phenyl]acetic acid
CID 117911715
2-[3-[(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)sulfonyl]phenyl]acetic acid
CID 121472081
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

Frequently Asked Questions

What is the IUPAC name of sodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate?
The IUPAC name of sodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate (CID 23663982) is sodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate.
What is the SMILES notation for sodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate?
The canonical SMILES for sodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate is CC(C)c1cc2c(cc1S(=O)(=O)[O-])[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2.[Na+].
What is the InChIKey of sodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate?
The InChIKey is RCVIHORGZULVTN-YGJXXQMASA-M. The full InChI is InChI=1S/C20H28O5S.Na/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;+1/p-1/t17-,19-,20-;/m1./s1.
What are the key properties of sodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate?
sodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate has a molecular weight of 402.49 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate is sourced from PubChem (CID 23663982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).