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

C30H46NNaO7S — CID 90683095

IUPACsodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[1-[(1S)-1-carboxy-2-methylpropyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate
SMILESCC(C)[C@@H](C(=O)O)N1CC(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)=CC1=O.[Na+]
InChIInChI=1S/C30H47NO7S.Na/c1-19(2)26(27(33)34)31-17-20(16-25(31)32)8-10-22-21(18-38-39(35,36)37)9-11-24-29(22,5)15-12-23-28(3,4)13-7-14-30(23,24)6;/h16,18-19,22-24,26H,7-15,17H2,1-6H3,(H,33,34)(H,35,36,37);/q;+1/p-1/b21-18+;/t22-,23-,24-,26-,29+,30-;/m0./s1
InChIKeyZCEAEHBMGXVYKZ-QFFBPWKRSA-M
MW587.76 g/mol
LogP2.67
Rot. Bonds8

About sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[1-[(1S)-1-carboxy-2-methylpropyl]-5-oxo-2H-pyrrol-3-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-[1-[(1S)-1-carboxy-2-methylpropyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate (PubChem CID 90683095) has the molecular formula C30H46NNaO7S and a molecular weight of 587.76 g/mol. Its IUPAC name is sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[1-[(1S)-1-carboxy-2-methylpropyl]-5-oxo-2H-pyrrol-3-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-[1-[(1S)-1-carboxy-2-methylpropyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate
PubChem CID90683095
Molecular FormulaC30H46NNaO7S
Molecular Weight587.76 g/mol
Exact Mass587.29
IUPAC Namesodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[1-[(1S)-1-carboxy-2-methylpropyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate
SMILESCC(C)[C@@H](C(=O)O)N1CC(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)=CC1=O.[Na+]
InChIInChI=1S/C30H47NO7S.Na/c1-19(2)26(27(33)34)31-17-20(16-25(31)32)8-10-22-21(18-38-39(35,36)37)9-11-24-29(22,5)15-12-23-28(3,4)13-7-14-30(23,24)6;/h16,18-19,22-24,26H,7-15,17H2,1-6H3,(H,33,34)(H,35,36,37);/q;+1/p-1/b21-18+;/t22-,23-,24-,26-,29+,30-;/m0./s1
InChIKeyZCEAEHBMGXVYKZ-QFFBPWKRSA-M
XLogP2.67
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.76
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[1-[(1S)-1-carboxy-2-methylpropyl]-5-oxo-2H-pyrrol-3-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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Related Compounds

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CID 21148855
[(E)-[(1R,4bS,10aS)-1-[2-(furan-3-yl)ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] hydrogen sulfate
CID 86579262
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CID 53484121
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CID 124858042
[4b,8,8,10a-tetramethyl-10-[2-(5-oxo-1,2-dihydropyrrol-3-yl)ethyl]-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl hydrogen sulfate
CID 163152359
(1R,4aR,4bS,8aS,10aS)-1-[2-(furan-3-yl)ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-one
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CID 163046740

Frequently Asked Questions

What is the IUPAC name of sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[1-[(1S)-1-carboxy-2-methylpropyl]-5-oxo-2H-pyrrol-3-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-[1-[(1S)-1-carboxy-2-methylpropyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate (CID 90683095) is sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[1-[(1S)-1-carboxy-2-methylpropyl]-5-oxo-2H-pyrrol-3-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-[1-[(1S)-1-carboxy-2-methylpropyl]-5-oxo-2H-pyrrol-3-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-[1-[(1S)-1-carboxy-2-methylpropyl]-5-oxo-2H-pyrrol-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate is CC(C)[C@@H](C(=O)O)N1CC(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)=CC1=O.[Na+].
What is the InChIKey of sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[1-[(1S)-1-carboxy-2-methylpropyl]-5-oxo-2H-pyrrol-3-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 ZCEAEHBMGXVYKZ-QFFBPWKRSA-M. The full InChI is InChI=1S/C30H47NO7S.Na/c1-19(2)26(27(33)34)31-17-20(16-25(31)32)8-10-22-21(18-38-39(35,36)37)9-11-24-29(22,5)15-12-23-28(3,4)13-7-14-30(23,24)6;/h16,18-19,22-24,26H,7-15,17H2,1-6H3,(H,33,34)(H,35,36,37);/q;+1/p-1/b21-18+;/t22-,23-,24-,26-,29+,30-;/m0./s1.
What are the key properties of sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[1-[(1S)-1-carboxy-2-methylpropyl]-5-oxo-2H-pyrrol-3-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-[1-[(1S)-1-carboxy-2-methylpropyl]-5-oxo-2H-pyrrol-3-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 587.76 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[1-[(1S)-1-carboxy-2-methylpropyl]-5-oxo-2H-pyrrol-3-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 90683095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).