2-methylpentan-2-yl 6-[(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C45H66O3 — CID 67472837

IUPAC2-methylpentan-2-yl 6-[(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCCCC(C)(C)OC(=O)C1(C)CCCC2(C)c3cc(Oc4cc5c(cc4C(C)C)CCC4C(C)CCCC54C)c(C(C)C)cc3CCC12
InChIInChI=1S/C45H66O3/c1-12-20-42(7,8)48-41(46)45(11)23-14-22-44(10)37-27-39(34(29(4)5)25-32(37)17-19-40(44)45)47-38-26-36-31(24-33(38)28(2)3)16-18-35-30(6)15-13-21-43(35,36)9/h24-30,35,40H,12-23H2,1-11H3
InChIKeyMOYCJDDBSORHLH-UHFFFAOYSA-N
MW655.02 g/mol
LogP12.50
Rot. Bonds8

About 2-methylpentan-2-yl 6-[(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

2-methylpentan-2-yl 6-[(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 67472837) has the molecular formula C45H66O3 and a molecular weight of 655.02 g/mol. Its IUPAC name is 2-methylpentan-2-yl 6-[(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Name2-methylpentan-2-yl 6-[(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID67472837
Molecular FormulaC45H66O3
Molecular Weight655.02 g/mol
Exact Mass654.50
IUPAC Name2-methylpentan-2-yl 6-[(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCCCC(C)(C)OC(=O)C1(C)CCCC2(C)c3cc(Oc4cc5c(cc4C(C)C)CCC4C(C)CCCC54C)c(C(C)C)cc3CCC12
InChIInChI=1S/C45H66O3/c1-12-20-42(7,8)48-41(46)45(11)23-14-22-44(10)37-27-39(34(29(4)5)25-32(37)17-19-40(44)45)47-38-26-36-31(24-33(38)28(2)3)16-18-35-30(6)15-13-21-43(35,36)9/h24-30,35,40H,12-23H2,1-11H3
InChIKeyMOYCJDDBSORHLH-UHFFFAOYSA-N
XLogP12.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.02
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methylpentan-2-yl 6-[(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-2-yl 6-[(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of 2-methylpentan-2-yl 6-[(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 67472837) is 2-methylpentan-2-yl 6-[(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for 2-methylpentan-2-yl 6-[(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for 2-methylpentan-2-yl 6-[(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is CCCC(C)(C)OC(=O)C1(C)CCCC2(C)c3cc(Oc4cc5c(cc4C(C)C)CCC4C(C)CCCC54C)c(C(C)C)cc3CCC12.
What is the InChIKey of 2-methylpentan-2-yl 6-[(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is MOYCJDDBSORHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66O3/c1-12-20-42(7,8)48-41(46)45(11)23-14-22-44(10)37-27-39(34(29(4)5)25-32(37)17-19-40(44)45)47-38-26-36-31(24-33(38)28(2)3)16-18-35-30(6)15-13-21-43(35,36)9/h24-30,35,40H,12-23H2,1-11H3.
What are the key properties of 2-methylpentan-2-yl 6-[(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
2-methylpentan-2-yl 6-[(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 655.02 g/mol, XLogP of 12.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-2-yl 6-[(4b,8-dimethyl-2-propan-2-yl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 67472837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).