(E)-1-[2,6,6-trimethyl-3-[(4S,7R,10S,13S,16R,19S)-7,10,13,16,19-pentakis[3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohexen-1-yl]tricosan-4-yl]cyclohex-2-en-1-yl]but-2-en-1-one

C101H156O6 — CID 89211863

IUPAC(E)-1-[2,6,6-trimethyl-3-[(4S,7R,10S,13S,16R,19S)-7,10,13,16,19-pentakis[3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohexen-1-yl]tricosan-4-yl]cyclohex-2-en-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)C1C(C)=C([C@H](CC[C@H](CC[C@@H](CC[C@H](CCCC)C2=C(C)C(C(=O)/C=C/C)C(C)(C)CC2)C2=C(C)C(C(=O)/C=C/C)C(C)(C)CC2)C2=C(C)C(C(=O)/C=C/C)C(C)(C)CC2)CC[C@@H](CC[C@H](CCC)C2=C(C)C(C(=O)/C=C/C)C(C)(C)CC2)C2=C(C)C(C(=O)/C=C/C)C(C)(C)CC2)CCC1(C)C
InChIInChI=1S/C101H156O6/c1-27-35-43-73(79-55-61-97(17,18)91(67(79)10)85(103)38-30-4)45-47-75(81-57-63-99(21,22)93(69(81)12)87(105)40-32-6)49-51-77(83-59-65-101(25,26)95(71(83)14)89(107)42-34-8)53-52-76(82-58-64-100(23,24)94(70(82)13)88(106)41-33-7)50-48-74(80-56-62-98(19,20)92(68(80)11)86(104)39-31-5)46-44-72(36-28-2)78-54-60-96(15,16)90(66(78)9)84(102)37-29-3/h29-34,37-42,72-77,90-95H,27-28,35-36,43-65H2,1-26H3/b37-29+,38-30+,39-31+,40-32+,41-33+,42-34+/t72-,73-,74+,75+,76-,77-,90?,91?,92?,93?,94?,95?/m0/s1
InChIKeyLICYWHFQAQZMER-RLJOBMSUSA-N
MW1466.35 g/mol
LogP27.96
Rot. Bonds38

About (E)-1-[2,6,6-trimethyl-3-[(4S,7R,10S,13S,16R,19S)-7,10,13,16,19-pentakis[3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohexen-1-yl]tricosan-4-yl]cyclohex-2-en-1-yl]but-2-en-1-one

(E)-1-[2,6,6-trimethyl-3-[(4S,7R,10S,13S,16R,19S)-7,10,13,16,19-pentakis[3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohexen-1-yl]tricosan-4-yl]cyclohex-2-en-1-yl]but-2-en-1-one (PubChem CID 89211863) has the molecular formula C101H156O6 and a molecular weight of 1466.35 g/mol. Its IUPAC name is (E)-1-[2,6,6-trimethyl-3-[(4S,7R,10S,13S,16R,19S)-7,10,13,16,19-pentakis[3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohexen-1-yl]tricosan-4-yl]cyclohex-2-en-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2,6,6-trimethyl-3-[(4S,7R,10S,13S,16R,19S)-7,10,13,16,19-pentakis[3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohexen-1-yl]tricosan-4-yl]cyclohex-2-en-1-yl]but-2-en-1-one
PubChem CID89211863
Molecular FormulaC101H156O6
Molecular Weight1466.35 g/mol
Exact Mass1465.19
IUPAC Name(E)-1-[2,6,6-trimethyl-3-[(4S,7R,10S,13S,16R,19S)-7,10,13,16,19-pentakis[3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohexen-1-yl]tricosan-4-yl]cyclohex-2-en-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)C1C(C)=C([C@H](CC[C@H](CC[C@@H](CC[C@H](CCCC)C2=C(C)C(C(=O)/C=C/C)C(C)(C)CC2)C2=C(C)C(C(=O)/C=C/C)C(C)(C)CC2)C2=C(C)C(C(=O)/C=C/C)C(C)(C)CC2)CC[C@@H](CC[C@H](CCC)C2=C(C)C(C(=O)/C=C/C)C(C)(C)CC2)C2=C(C)C(C(=O)/C=C/C)C(C)(C)CC2)CCC1(C)C
InChIInChI=1S/C101H156O6/c1-27-35-43-73(79-55-61-97(17,18)91(67(79)10)85(103)38-30-4)45-47-75(81-57-63-99(21,22)93(69(81)12)87(105)40-32-6)49-51-77(83-59-65-101(25,26)95(71(83)14)89(107)42-34-8)53-52-76(82-58-64-100(23,24)94(70(82)13)88(106)41-33-7)50-48-74(80-56-62-98(19,20)92(68(80)11)86(104)39-31-5)46-44-72(36-28-2)78-54-60-96(15,16)90(66(78)9)84(102)37-29-3/h29-34,37-42,72-77,90-95H,27-28,35-36,43-65H2,1-26H3/b37-29+,38-30+,39-31+,40-32+,41-33+,42-34+/t72-,73-,74+,75+,76-,77-,90?,91?,92?,93?,94?,95?/m0/s1
InChIKeyLICYWHFQAQZMER-RLJOBMSUSA-N
XLogP27.96
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001466.35
LogP ≤ 527.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[2,6,6-trimethyl-3-[(4S,7R,10S,13S,16R,19S)-7,10,13,16,19-pentakis[3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohexen-1-yl]tricosan-4-yl]cyclohex-2-en-1-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,6,6-trimethyl-3-[(4S,7R,10S,13S,16R,19S)-7,10,13,16,19-pentakis[3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohexen-1-yl]tricosan-4-yl]cyclohex-2-en-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[2,6,6-trimethyl-3-[(4S,7R,10S,13S,16R,19S)-7,10,13,16,19-pentakis[3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohexen-1-yl]tricosan-4-yl]cyclohex-2-en-1-yl]but-2-en-1-one (CID 89211863) is (E)-1-[2,6,6-trimethyl-3-[(4S,7R,10S,13S,16R,19S)-7,10,13,16,19-pentakis[3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohexen-1-yl]tricosan-4-yl]cyclohex-2-en-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[2,6,6-trimethyl-3-[(4S,7R,10S,13S,16R,19S)-7,10,13,16,19-pentakis[3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohexen-1-yl]tricosan-4-yl]cyclohex-2-en-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[2,6,6-trimethyl-3-[(4S,7R,10S,13S,16R,19S)-7,10,13,16,19-pentakis[3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohexen-1-yl]tricosan-4-yl]cyclohex-2-en-1-yl]but-2-en-1-one is C/C=C/C(=O)C1C(C)=C([C@H](CC[C@H](CC[C@@H](CC[C@H](CCCC)C2=C(C)C(C(=O)/C=C/C)C(C)(C)CC2)C2=C(C)C(C(=O)/C=C/C)C(C)(C)CC2)C2=C(C)C(C(=O)/C=C/C)C(C)(C)CC2)CC[C@@H](CC[C@H](CCC)C2=C(C)C(C(=O)/C=C/C)C(C)(C)CC2)C2=C(C)C(C(=O)/C=C/C)C(C)(C)CC2)CCC1(C)C.
What is the InChIKey of (E)-1-[2,6,6-trimethyl-3-[(4S,7R,10S,13S,16R,19S)-7,10,13,16,19-pentakis[3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohexen-1-yl]tricosan-4-yl]cyclohex-2-en-1-yl]but-2-en-1-one?
The InChIKey is LICYWHFQAQZMER-RLJOBMSUSA-N. The full InChI is InChI=1S/C101H156O6/c1-27-35-43-73(79-55-61-97(17,18)91(67(79)10)85(103)38-30-4)45-47-75(81-57-63-99(21,22)93(69(81)12)87(105)40-32-6)49-51-77(83-59-65-101(25,26)95(71(83)14)89(107)42-34-8)53-52-76(82-58-64-100(23,24)94(70(82)13)88(106)41-33-7)50-48-74(80-56-62-98(19,20)92(68(80)11)86(104)39-31-5)46-44-72(36-28-2)78-54-60-96(15,16)90(66(78)9)84(102)37-29-3/h29-34,37-42,72-77,90-95H,27-28,35-36,43-65H2,1-26H3/b37-29+,38-30+,39-31+,40-32+,41-33+,42-34+/t72-,73-,74+,75+,76-,77-,90?,91?,92?,93?,94?,95?/m0/s1.
What are the key properties of (E)-1-[2,6,6-trimethyl-3-[(4S,7R,10S,13S,16R,19S)-7,10,13,16,19-pentakis[3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohexen-1-yl]tricosan-4-yl]cyclohex-2-en-1-yl]but-2-en-1-one?
(E)-1-[2,6,6-trimethyl-3-[(4S,7R,10S,13S,16R,19S)-7,10,13,16,19-pentakis[3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohexen-1-yl]tricosan-4-yl]cyclohex-2-en-1-yl]but-2-en-1-one has a molecular weight of 1466.35 g/mol, XLogP of 27.96, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,6,6-trimethyl-3-[(4S,7R,10S,13S,16R,19S)-7,10,13,16,19-pentakis[3-[(E)-but-2-enoyl]-2,4,4-trimethylcyclohexen-1-yl]tricosan-4-yl]cyclohex-2-en-1-yl]but-2-en-1-one is sourced from PubChem (CID 89211863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).