bis(1,1-dimethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthren-2-yl) sulfate

C32H54O4S — CID 118905009

IUPACbis(1,1-dimethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthren-2-yl) sulfate
SMILESCC1(C)C(OS(=O)(=O)OC2CCC3C4CCCCC4CCC3C2(C)C)CCC2C3CCCCC3CCC21
InChIInChI=1S/C32H54O4S/c1-31(2)27-17-13-21-9-5-7-11-23(21)25(27)15-19-29(31)35-37(33,34)36-30-20-16-26-24-12-8-6-10-22(24)14-18-28(26)32(30,3)4/h21-30H,5-20H2,1-4H3
InChIKeyKBRDCZAHSLJNIB-UHFFFAOYSA-N
MW534.85 g/mol
LogP8.31
Rot. Bonds4

About bis(1,1-dimethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthren-2-yl) sulfate

bis(1,1-dimethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthren-2-yl) sulfate (PubChem CID 118905009) has the molecular formula C32H54O4S and a molecular weight of 534.85 g/mol. Its IUPAC name is bis(1,1-dimethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthren-2-yl) sulfate.

Molecular Properties

Compound Namebis(1,1-dimethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthren-2-yl) sulfate
PubChem CID118905009
Molecular FormulaC32H54O4S
Molecular Weight534.85 g/mol
Exact Mass534.37
IUPAC Namebis(1,1-dimethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthren-2-yl) sulfate
SMILESCC1(C)C(OS(=O)(=O)OC2CCC3C4CCCCC4CCC3C2(C)C)CCC2C3CCCCC3CCC21
InChIInChI=1S/C32H54O4S/c1-31(2)27-17-13-21-9-5-7-11-23(21)25(27)15-19-29(31)35-37(33,34)36-30-20-16-26-24-12-8-6-10-22(24)14-18-28(26)32(30,3)4/h21-30H,5-20H2,1-4H3
InChIKeyKBRDCZAHSLJNIB-UHFFFAOYSA-N
XLogP8.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.85
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(1,1-dimethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthren-2-yl) sulfate?
The IUPAC name of bis(1,1-dimethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthren-2-yl) sulfate (CID 118905009) is bis(1,1-dimethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthren-2-yl) sulfate.
What is the SMILES notation for bis(1,1-dimethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthren-2-yl) sulfate?
The canonical SMILES for bis(1,1-dimethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthren-2-yl) sulfate is CC1(C)C(OS(=O)(=O)OC2CCC3C4CCCCC4CCC3C2(C)C)CCC2C3CCCCC3CCC21.
What is the InChIKey of bis(1,1-dimethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthren-2-yl) sulfate?
The InChIKey is KBRDCZAHSLJNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O4S/c1-31(2)27-17-13-21-9-5-7-11-23(21)25(27)15-19-29(31)35-37(33,34)36-30-20-16-26-24-12-8-6-10-22(24)14-18-28(26)32(30,3)4/h21-30H,5-20H2,1-4H3.
What are the key properties of bis(1,1-dimethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthren-2-yl) sulfate?
bis(1,1-dimethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthren-2-yl) sulfate has a molecular weight of 534.85 g/mol, XLogP of 8.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1-dimethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthren-2-yl) sulfate is sourced from PubChem (CID 118905009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).