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

C20H26Na2O5S — CID 13314379

IUPACdisodium;(1R,4aS,10aR)-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.[Na+].[Na+]
InChIInChI=1S/C20H28O5S.2Na/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*+1/p-2/t17-,19-,20-;;/m1../s1
InChIKeyNQQLQPVASUVBKM-MUMAJMNHSA-L
MW424.47 g/mol
LogP-3.52
Rot. Bonds3

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

disodium;(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 13314379) has the molecular formula C20H26Na2O5S and a molecular weight of 424.47 g/mol. Its IUPAC name is disodium;(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namedisodium;(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID13314379
Molecular FormulaC20H26Na2O5S
Molecular Weight424.47 g/mol
Exact Mass424.13
IUPAC Namedisodium;(1R,4aS,10aR)-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.[Na+].[Na+]
InChIInChI=1S/C20H28O5S.2Na/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*+1/p-2/t17-,19-,20-;;/m1../s1
InChIKeyNQQLQPVASUVBKM-MUMAJMNHSA-L
XLogP-3.52
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 5-3.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of disodium;(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 13314379) is disodium;(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for disodium;(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for disodium;(1R,4aS,10aR)-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.[Na+].[Na+].
What is the InChIKey of disodium;(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is NQQLQPVASUVBKM-MUMAJMNHSA-L. The full InChI is InChI=1S/C20H28O5S.2Na/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*+1/p-2/t17-,19-,20-;;/m1../s1.
What are the key properties of disodium;(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
disodium;(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 424.47 g/mol, XLogP of -3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-sulfonato-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 13314379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).