[(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

C25H38O5S — CID 86579262

IUPAC[(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
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)C2CC/C(=C\OS(=O)(=O)O)[C@@H]1CCc1ccoc1
InChIInChI=1S/C25H38O5S/c1-23(2)12-5-13-25(4)21(23)10-14-24(3)20(8-6-18-11-15-29-16-18)19(7-9-22(24)25)17-30-31(26,27)28/h11,15-17,20-22H,5-10,12-14H2,1-4H3,(H,26,27,28)/b19-17+/t20-,21?,22?,24+,25-/m0/s1
InChIKeyWGQUKTHZSJRQFE-RLUKTLMMSA-N
MW450.64 g/mol
LogP6.57
Rot. Bonds5

About [(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

[(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 (PubChem CID 86579262) has the molecular formula C25H38O5S and a molecular weight of 450.64 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID86579262
Molecular FormulaC25H38O5S
Molecular Weight450.64 g/mol
Exact Mass450.24
IUPAC Name[(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
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)C2CC/C(=C\OS(=O)(=O)O)[C@@H]1CCc1ccoc1
InChIInChI=1S/C25H38O5S/c1-23(2)12-5-13-25(4)21(23)10-14-24(3)20(8-6-18-11-15-29-16-18)19(7-9-22(24)25)17-30-31(26,27)28/h11,15-17,20-22H,5-10,12-14H2,1-4H3,(H,26,27,28)/b19-17+/t20-,21?,22?,24+,25-/m0/s1
InChIKeyWGQUKTHZSJRQFE-RLUKTLMMSA-N
XLogP6.57
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.64
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(E)-[(4aR,4bS,8aS,10aR)-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 21148855
(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
CID 71681687
(1R,2S,4aR,4bS,8aS,10aS)-1-[2-(furan-3-yl)ethyl]-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthren-2-ol
CID 71681688
4-[2-(furan-3-yl)ethyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
CID 74333098
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
sodium [(E)-[(1R,4aR,4bS,8aS,10aS)-1-[2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate
CID 53484121
(1S,4aR,5S,8aS)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11869600
methyl 2-[[(1S,4aR,5S,8aR)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]amino]acetate
CID 171118151
(1S,4aR,5S,8aR)-N-(2-aminoethyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide
CID 169409560
(1S,4aS,5R,8aS)-N,N-diethyl-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide
CID 122195549
(1R,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 118736290
N-(6-aminohexyl)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide
CID 5093733

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)C2CC/C(=C\OS(=O)(=O)O)[C@@H]1CCc1ccoc1.
What is the InChIKey of [(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?
The InChIKey is WGQUKTHZSJRQFE-RLUKTLMMSA-N. The full InChI is InChI=1S/C25H38O5S/c1-23(2)12-5-13-25(4)21(23)10-14-24(3)20(8-6-18-11-15-29-16-18)19(7-9-22(24)25)17-30-31(26,27)28/h11,15-17,20-22H,5-10,12-14H2,1-4H3,(H,26,27,28)/b19-17+/t20-,21?,22?,24+,25-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 450.64 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 86579262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).