methyl 2-[[24-(2-methoxycarbonyl-3,3-dimethylbutyl)-3,5,17,19-tetraphenyl-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2(20),3,5,7(30),8,10,12,14,16,18,21(29),22,24,26-pentadecaenyl]methyl]-3,3-dimethylbutanoate

C70H60O4 — CID 102155249

About methyl 2-[[24-(2-methoxycarbonyl-3,3-dimethylbutyl)-3,5,17,19-tetraphenyl-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2(20),3,5,7(30),8,10,12,14,16,18,21(29),22,24,26-pentadecaenyl]methyl]-3,3-dimethylbutanoate

methyl 2-[[24-(2-methoxycarbonyl-3,3-dimethylbutyl)-3,5,17,19-tetraphenyl-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2(20),3,5,7(30),8,10,12,14,16,18,21(29),22,24,26-pentadecaenyl]methyl]-3,3-dimethylbutanoate (PubChem CID 102155249) has the molecular formula C70H60O4 and a molecular weight of 965.25 g/mol. Its IUPAC name is methyl 2-[[24-(2-methoxycarbonyl-3,3-dimethylbutyl)-3,5,17,19-tetraphenyl-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2(20),3,5,7(30),8,10,12,14,16,18,21(29),22,24,26-pentadecaenyl]methyl]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[[24-(2-methoxycarbonyl-3,3-dimethylbutyl)-3,5,17,19-tetraphenyl-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2(20),3,5,7(30),8,10,12,14,16,18,21(29),22,24,26-pentadecaenyl]methyl]-3,3-dimethylbutanoate
• PubChem CID: 102155249
• Molecular Formula: C70H60O4
• Molecular Weight: 965.25 g/mol
• Exact Mass: 964.45
• IUPAC Name: methyl 2-[[24-(2-methoxycarbonyl-3,3-dimethylbutyl)-3,5,17,19-tetraphenyl-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2(20),3,5,7(30),8,10,12,14,16,18,21(29),22,24,26-pentadecaenyl]methyl]-3,3-dimethylbutanoate
• SMILES: COC(=O)C(Cc1ccc2c3c(-c4ccccc4)c4c(-c5ccccc5)c5c6cccc7c(CC(C(=O)OC)C(C)(C)C)ccc(c5c(-c5ccccc5)c4c(-c4ccccc4)c3c3cccc1c32)c76)C(C)(C)C
• InChI: InChI=1S/C70H60O4/c1-69(2,3)53(67(71)73-7)39-45-35-37-51-59-47(45)31-21-33-49(59)61-55(41-23-13-9-14-24-41)65-58(44-29-19-12-20-30-44)64-52-38-36-46(40-54(68(72)74-8)70(4,5)6)48-32-22-34-50(60(48)52)62(64)56(42-25-15-10-16-26-42)66(65)57(63(51)61)43-27-17-11-18-28-43/h9-38,53-54H,39-40H2,1-8H3
• InChIKey: LOTNBSRDNOZIRL-UHFFFAOYSA-N
• XLogP: 18.06
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.25
LogP ≤ 5	18.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[24-(2-methoxycarbonyl-3,3-dimethylbutyl)-3,5,17,19-tetraphenyl-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2(20),3,5,7(30),8,10,12,14,16,18,21(29),22,24,26-pentadecaenyl]methyl]-3,3-dimethylbutanoate?

The IUPAC name of methyl 2-[[24-(2-methoxycarbonyl-3,3-dimethylbutyl)-3,5,17,19-tetraphenyl-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2(20),3,5,7(30),8,10,12,14,16,18,21(29),22,24,26-pentadecaenyl]methyl]-3,3-dimethylbutanoate (CID 102155249) is methyl 2-[[24-(2-methoxycarbonyl-3,3-dimethylbutyl)-3,5,17,19-tetraphenyl-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2(20),3,5,7(30),8,10,12,14,16,18,21(29),22,24,26-pentadecaenyl]methyl]-3,3-dimethylbutanoate.

What is the SMILES notation for methyl 2-[[24-(2-methoxycarbonyl-3,3-dimethylbutyl)-3,5,17,19-tetraphenyl-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2(20),3,5,7(30),8,10,12,14,16,18,21(29),22,24,26-pentadecaenyl]methyl]-3,3-dimethylbutanoate?

The canonical SMILES for methyl 2-[[24-(2-methoxycarbonyl-3,3-dimethylbutyl)-3,5,17,19-tetraphenyl-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2(20),3,5,7(30),8,10,12,14,16,18,21(29),22,24,26-pentadecaenyl]methyl]-3,3-dimethylbutanoate is COC(=O)C(Cc1ccc2c3c(-c4ccccc4)c4c(-c5ccccc5)c5c6cccc7c(CC(C(=O)OC)C(C)(C)C)ccc(c5c(-c5ccccc5)c4c(-c4ccccc4)c3c3cccc1c32)c76)C(C)(C)C.

What is the InChIKey of methyl 2-[[24-(2-methoxycarbonyl-3,3-dimethylbutyl)-3,5,17,19-tetraphenyl-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2(20),3,5,7(30),8,10,12,14,16,18,21(29),22,24,26-pentadecaenyl]methyl]-3,3-dimethylbutanoate?

The InChIKey is LOTNBSRDNOZIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H60O4/c1-69(2,3)53(67(71)73-7)39-45-35-37-51-59-47(45)31-21-33-49(59)61-55(41-23-13-9-14-24-41)65-58(44-29-19-12-20-30-44)64-52-38-36-46(40-54(68(72)74-8)70(4,5)6)48-32-22-34-50(60(48)52)62(64)56(42-25-15-10-16-26-42)66(65)57(63(51)61)43-27-17-11-18-28-43/h9-38,53-54H,39-40H2,1-8H3.

What are the key properties of methyl 2-[[24-(2-methoxycarbonyl-3,3-dimethylbutyl)-3,5,17,19-tetraphenyl-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2(20),3,5,7(30),8,10,12,14,16,18,21(29),22,24,26-pentadecaenyl]methyl]-3,3-dimethylbutanoate?

methyl 2-[[24-(2-methoxycarbonyl-3,3-dimethylbutyl)-3,5,17,19-tetraphenyl-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2(20),3,5,7(30),8,10,12,14,16,18,21(29),22,24,26-pentadecaenyl]methyl]-3,3-dimethylbutanoate has a molecular weight of 965.25 g/mol, XLogP of 18.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[24-(2-methoxycarbonyl-3,3-dimethylbutyl)-3,5,17,19-tetraphenyl-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2(20),3,5,7(30),8,10,12,14,16,18,21(29),22,24,26-pentadecaenyl]methyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 102155249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).