bis[(2R,4aS,4bS,6aS,10bS,12aR)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl] sulfate

C40H66O4S — CID 130339110

About bis[(2R,4aS,4bS,6aS,10bS,12aR)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl] sulfate

bis[(2R,4aS,4bS,6aS,10bS,12aR)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl] sulfate (PubChem CID 130339110) has the molecular formula C40H66O4S and a molecular weight of 643.03 g/mol. Its IUPAC name is bis[(2R,4aS,4bS,6aS,10bS,12aR)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl] sulfate.

Molecular Properties

• Compound Name: bis[(2R,4aS,4bS,6aS,10bS,12aR)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl] sulfate
• PubChem CID: 130339110
• Molecular Formula: C40H66O4S
• Molecular Weight: 643.03 g/mol
• Exact Mass: 642.47
• IUPAC Name: bis[(2R,4aS,4bS,6aS,10bS,12aR)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl] sulfate
• SMILES: C[C@@]12CCCCC1[C@@H]1CC[C@@H]3C[C@H](OS(=O)(=O)O[C@@H]4CC[C@@]5(C)[C@H](CC[C@H]6C7CCCC[C@@]7(C)CC[C@@H]65)C4)CC[C@]3(C)[C@H]1CC2
• InChI: InChI=1S/C40H66O4S/c1-37-19-7-5-9-33(37)31-13-11-27-25-29(15-23-39(27,3)35(31)17-21-37)43-45(41,42)44-30-16-24-40(4)28(26-30)12-14-32-34-10-6-8-20-38(34,2)22-18-36(32)40/h27-36H,5-26H2,1-4H3/t27-,28-,29-,30-,31+,32+,33?,34?,35+,36+,37+,38+,39+,40+/m1/s1
• InChIKey: RGWHZDQABNOBSO-DAVUYQQTSA-N
• XLogP: 10.65
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.03
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of bis[(2R,4aS,4bS,6aS,10bS,12aR)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl] sulfate?

The IUPAC name of bis[(2R,4aS,4bS,6aS,10bS,12aR)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl] sulfate (CID 130339110) is bis[(2R,4aS,4bS,6aS,10bS,12aR)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl] sulfate.

What is the SMILES notation for bis[(2R,4aS,4bS,6aS,10bS,12aR)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl] sulfate?

The canonical SMILES for bis[(2R,4aS,4bS,6aS,10bS,12aR)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl] sulfate is C[C@@]12CCCCC1[C@@H]1CC[C@@H]3C[C@H](OS(=O)(=O)O[C@@H]4CC[C@@]5(C)[C@H](CC[C@H]6C7CCCC[C@@]7(C)CC[C@@H]65)C4)CC[C@]3(C)[C@H]1CC2.

What is the InChIKey of bis[(2R,4aS,4bS,6aS,10bS,12aR)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl] sulfate?

The InChIKey is RGWHZDQABNOBSO-DAVUYQQTSA-N. The full InChI is InChI=1S/C40H66O4S/c1-37-19-7-5-9-33(37)31-13-11-27-25-29(15-23-39(27,3)35(31)17-21-37)43-45(41,42)44-30-16-24-40(4)28(26-30)12-14-32-34-10-6-8-20-38(34,2)22-18-36(32)40/h27-36H,5-26H2,1-4H3/t27-,28-,29-,30-,31+,32+,33?,34?,35+,36+,37+,38+,39+,40+/m1/s1.

What are the key properties of bis[(2R,4aS,4bS,6aS,10bS,12aR)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl] sulfate?

bis[(2R,4aS,4bS,6aS,10bS,12aR)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl] sulfate has a molecular weight of 643.03 g/mol, XLogP of 10.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(2R,4aS,4bS,6aS,10bS,12aR)-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl] sulfate is sourced from PubChem (CID 130339110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).