[(2S,4aR,10aR,10bR)-8-[(E)-2-chloroethenyl]-1,1,4a,7,10a,10b-hexamethyl-8-propyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl] acetate

C31H51ClO2 — CID 89026404

About [(2S,4aR,10aR,10bR)-8-[(E)-2-chloroethenyl]-1,1,4a,7,10a,10b-hexamethyl-8-propyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl] acetate

[(2S,4aR,10aR,10bR)-8-[(E)-2-chloroethenyl]-1,1,4a,7,10a,10b-hexamethyl-8-propyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl] acetate (PubChem CID 89026404) has the molecular formula C31H51ClO2 and a molecular weight of 491.20 g/mol. Its IUPAC name is [(2S,4aR,10aR,10bR)-8-[(E)-2-chloroethenyl]-1,1,4a,7,10a,10b-hexamethyl-8-propyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S,4aR,10aR,10bR)-8-[(E)-2-chloroethenyl]-1,1,4a,7,10a,10b-hexamethyl-8-propyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl] acetate
• PubChem CID: 89026404
• Molecular Formula: C31H51ClO2
• Molecular Weight: 491.20 g/mol
• Exact Mass: 490.36
• IUPAC Name: [(2S,4aR,10aR,10bR)-8-[(E)-2-chloroethenyl]-1,1,4a,7,10a,10b-hexamethyl-8-propyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl] acetate
• SMILES: CCCC1(/C=C/Cl)CC[C@]2(C)C(CCC3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)C4CC[C@]32C)C1C
• InChI: InChI=1S/C31H51ClO2/c1-9-14-31(19-20-32)18-17-29(7)23(21(31)2)10-11-25-28(6)15-13-26(34-22(3)33)27(4,5)24(28)12-16-30(25,29)8/h19-21,23-26H,9-18H2,1-8H3/b20-19+/t21?,23?,24?,25?,26-,28-,29+,30+,31?/m0/s1
• InChIKey: VGRIGROCOOWXJM-PKFRLMBMSA-N
• XLogP: 9.16
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.20
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,10aR,10bR)-8-[(E)-2-chloroethenyl]-1,1,4a,7,10a,10b-hexamethyl-8-propyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl] acetate?

The IUPAC name of [(2S,4aR,10aR,10bR)-8-[(E)-2-chloroethenyl]-1,1,4a,7,10a,10b-hexamethyl-8-propyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl] acetate (CID 89026404) is [(2S,4aR,10aR,10bR)-8-[(E)-2-chloroethenyl]-1,1,4a,7,10a,10b-hexamethyl-8-propyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl] acetate.

What is the SMILES notation for [(2S,4aR,10aR,10bR)-8-[(E)-2-chloroethenyl]-1,1,4a,7,10a,10b-hexamethyl-8-propyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl] acetate?

The canonical SMILES for [(2S,4aR,10aR,10bR)-8-[(E)-2-chloroethenyl]-1,1,4a,7,10a,10b-hexamethyl-8-propyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl] acetate is CCCC1(/C=C/Cl)CC[C@]2(C)C(CCC3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)C4CC[C@]32C)C1C.

What is the InChIKey of [(2S,4aR,10aR,10bR)-8-[(E)-2-chloroethenyl]-1,1,4a,7,10a,10b-hexamethyl-8-propyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl] acetate?

The InChIKey is VGRIGROCOOWXJM-PKFRLMBMSA-N. The full InChI is InChI=1S/C31H51ClO2/c1-9-14-31(19-20-32)18-17-29(7)23(21(31)2)10-11-25-28(6)15-13-26(34-22(3)33)27(4,5)24(28)12-16-30(25,29)8/h19-21,23-26H,9-18H2,1-8H3/b20-19+/t21?,23?,24?,25?,26-,28-,29+,30+,31?/m0/s1.

What are the key properties of [(2S,4aR,10aR,10bR)-8-[(E)-2-chloroethenyl]-1,1,4a,7,10a,10b-hexamethyl-8-propyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl] acetate?

[(2S,4aR,10aR,10bR)-8-[(E)-2-chloroethenyl]-1,1,4a,7,10a,10b-hexamethyl-8-propyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl] acetate has a molecular weight of 491.20 g/mol, XLogP of 9.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4aR,10aR,10bR)-8-[(E)-2-chloroethenyl]-1,1,4a,7,10a,10b-hexamethyl-8-propyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-yl] acetate is sourced from PubChem (CID 89026404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).