[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

C25H39NO5S — CID 163152359

IUPAC[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
SMILESCC1(C)CCCC2(C)C1CC(CCC1=CC(=O)NC1)C1(C)CC(=COS(=O)(=O)O)CCC12
InChIInChI=1S/C25H39NO5S/c1-23(2)10-5-11-24(3)20-9-7-18(16-31-32(28,29)30)14-25(20,4)19(13-21(23)24)8-6-17-12-22(27)26-15-17/h12,16,19-21H,5-11,13-15H2,1-4H3,(H,26,27)(H,28,29,30)
InChIKeyNUWVEGQCSAYYIS-UHFFFAOYSA-N
MW465.66 g/mol
LogP5.18
Rot. Bonds5

About [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

[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 (PubChem CID 163152359) has the molecular formula C25H39NO5S and a molecular weight of 465.66 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163152359
Molecular FormulaC25H39NO5S
Molecular Weight465.66 g/mol
Exact Mass465.25
IUPAC Name[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
SMILESCC1(C)CCCC2(C)C1CC(CCC1=CC(=O)NC1)C1(C)CC(=COS(=O)(=O)O)CCC12
InChIInChI=1S/C25H39NO5S/c1-23(2)10-5-11-24(3)20-9-7-18(16-31-32(28,29)30)14-25(20,4)19(13-21(23)24)8-6-17-12-22(27)26-15-17/h12,16,19-21H,5-11,13-15H2,1-4H3,(H,26,27)(H,28,29,30)
InChIKeyNUWVEGQCSAYYIS-UHFFFAOYSA-N
XLogP5.18
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 55.18
H-Bond Donors ≤ 52
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 [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(C)CCCC2(C)C1CC(CCC1=CC(=O)NC1)C1(C)CC(=COS(=O)(=O)O)CCC12.
What is the InChIKey of [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?
The InChIKey is NUWVEGQCSAYYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO5S/c1-23(2)10-5-11-24(3)20-9-7-18(16-31-32(28,29)30)14-25(20,4)19(13-21(23)24)8-6-17-12-22(27)26-15-17/h12,16,19-21H,5-11,13-15H2,1-4H3,(H,26,27)(H,28,29,30).
What are the key properties of [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?
[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 has a molecular weight of 465.66 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163152359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).