sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate

C26H39NaO7S — CID 53484119

IUPACsodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate
SMILESCO[C@@H]1C=C(CC[C@H]2/C(=C/OS(=O)(=O)[O-])CC[C@H]3[C@]2(C)CC[C@H]2C(C)(C)CCC[C@]32C)C(=O)O1.[Na+]
InChIInChI=1S/C26H40O7S.Na/c1-24(2)12-6-13-26(4)20(24)11-14-25(3)19(9-7-17-15-22(31-5)33-23(17)27)18(8-10-21(25)26)16-32-34(28,29)30;/h15-16,19-22H,6-14H2,1-5H3,(H,28,29,30);/q;+1/p-1/b18-16+;/t19-,20-,21-,22-,25+,26-;/m0./s1
InChIKeyAANADYPLGVVCHK-DLQUUWTKSA-M
MW518.65 g/mol
LogP2.25
Rot. Bonds6

About sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate

sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate (PubChem CID 53484119) has the molecular formula C26H39NaO7S and a molecular weight of 518.65 g/mol. Its IUPAC name is sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate.

Molecular Properties

Compound Namesodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate
PubChem CID53484119
Molecular FormulaC26H39NaO7S
Molecular Weight518.65 g/mol
Exact Mass518.23
IUPAC Namesodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate
SMILESCO[C@@H]1C=C(CC[C@H]2/C(=C/OS(=O)(=O)[O-])CC[C@H]3[C@]2(C)CC[C@H]2C(C)(C)CCC[C@]32C)C(=O)O1.[Na+]
InChIInChI=1S/C26H40O7S.Na/c1-24(2)12-6-13-26(4)20(24)11-14-25(3)19(9-7-17-15-22(31-5)33-23(17)27)18(8-10-21(25)26)16-32-34(28,29)30;/h15-16,19-22H,6-14H2,1-5H3,(H,28,29,30);/q;+1/p-1/b18-16+;/t19-,20-,21-,22-,25+,26-;/m0./s1
InChIKeyAANADYPLGVVCHK-DLQUUWTKSA-M
XLogP2.25
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate?
The IUPAC name of sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate (CID 53484119) is sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate.
What is the SMILES notation for sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate?
The canonical SMILES for sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate is CO[C@@H]1C=C(CC[C@H]2/C(=C/OS(=O)(=O)[O-])CC[C@H]3[C@]2(C)CC[C@H]2C(C)(C)CCC[C@]32C)C(=O)O1.[Na+].
What is the InChIKey of sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate?
The InChIKey is AANADYPLGVVCHK-DLQUUWTKSA-M. The full InChI is InChI=1S/C26H40O7S.Na/c1-24(2)12-6-13-26(4)20(24)11-14-25(3)19(9-7-17-15-22(31-5)33-23(17)27)18(8-10-21(25)26)16-32-34(28,29)30;/h15-16,19-22H,6-14H2,1-5H3,(H,28,29,30);/q;+1/p-1/b18-16+;/t19-,20-,21-,22-,25+,26-;/m0./s1.
What are the key properties of sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate?
sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate has a molecular weight of 518.65 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate is sourced from PubChem (CID 53484119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).