ethane;methyl 1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 7-[2-(4-methoxyphenyl)propan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C51H70O5 — CID 157270772

IUPACethane;methyl 1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 7-[2-(4-methoxyphenyl)propan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESC=C(C)c1ccc2c(c1)CCC1C(C)(C(=O)OC)CCCC21C.CC.COC(=O)C1(C)CCCC2(C)c3ccc(C(C)(C)c4ccc(OC)cc4)cc3CCC12
InChIInChI=1S/C28H36O3.C21H28O2.C2H6/c1-26(2,20-9-12-22(30-5)13-10-20)21-11-14-23-19(18-21)8-15-24-27(23,3)16-7-17-28(24,4)25(29)31-6;1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5;1-2/h9-14,18,24H,7-8,15-17H2,1-6H3;7,9,13,18H,1,6,8,10-12H2,2-5H3;1-2H3
InChIKeyAYMVRRNNFVSTEH-UHFFFAOYSA-N
MW763.12 g/mol
LogP12.13
Rot. Bonds6

About ethane;methyl 1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 7-[2-(4-methoxyphenyl)propan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

ethane;methyl 1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 7-[2-(4-methoxyphenyl)propan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 157270772) has the molecular formula C51H70O5 and a molecular weight of 763.12 g/mol. Its IUPAC name is ethane;methyl 1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 7-[2-(4-methoxyphenyl)propan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 7-[2-(4-methoxyphenyl)propan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID157270772
Molecular FormulaC51H70O5
Molecular Weight763.12 g/mol
Exact Mass762.52
IUPAC Nameethane;methyl 1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 7-[2-(4-methoxyphenyl)propan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESC=C(C)c1ccc2c(c1)CCC1C(C)(C(=O)OC)CCCC21C.CC.COC(=O)C1(C)CCCC2(C)c3ccc(C(C)(C)c4ccc(OC)cc4)cc3CCC12
InChIInChI=1S/C28H36O3.C21H28O2.C2H6/c1-26(2,20-9-12-22(30-5)13-10-20)21-11-14-23-19(18-21)8-15-24-27(23,3)16-7-17-28(24,4)25(29)31-6;1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5;1-2/h9-14,18,24H,7-8,15-17H2,1-6H3;7,9,13,18H,1,6,8,10-12H2,2-5H3;1-2H3
InChIKeyAYMVRRNNFVSTEH-UHFFFAOYSA-N
XLogP12.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.12
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethane;methyl 1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 7-[2-(4-methoxyphenyl)propan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 7-[2-(4-methoxyphenyl)propan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of ethane;methyl 1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 7-[2-(4-methoxyphenyl)propan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 157270772) is ethane;methyl 1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 7-[2-(4-methoxyphenyl)propan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for ethane;methyl 1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 7-[2-(4-methoxyphenyl)propan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for ethane;methyl 1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 7-[2-(4-methoxyphenyl)propan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is C=C(C)c1ccc2c(c1)CCC1C(C)(C(=O)OC)CCCC21C.CC.COC(=O)C1(C)CCCC2(C)c3ccc(C(C)(C)c4ccc(OC)cc4)cc3CCC12.
What is the InChIKey of ethane;methyl 1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 7-[2-(4-methoxyphenyl)propan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is AYMVRRNNFVSTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O3.C21H28O2.C2H6/c1-26(2,20-9-12-22(30-5)13-10-20)21-11-14-23-19(18-21)8-15-24-27(23,3)16-7-17-28(24,4)25(29)31-6;1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5;1-2/h9-14,18,24H,7-8,15-17H2,1-6H3;7,9,13,18H,1,6,8,10-12H2,2-5H3;1-2H3.
What are the key properties of ethane;methyl 1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 7-[2-(4-methoxyphenyl)propan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
ethane;methyl 1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 7-[2-(4-methoxyphenyl)propan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 763.12 g/mol, XLogP of 12.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 7-[2-(4-methoxyphenyl)propan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 157270772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).