(15E)-5,11,21-tritert-butyl-15-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]-16,24,25-tripropoxytetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaen-23-ol

C54H80O4 — CID 118328506

IUPAC(15E)-5,11,21-tritert-butyl-15-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]-16,24,25-tripropoxytetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaen-23-ol
SMILESCCCO/C1=C(/C=C(\CC)C(C)(C)C)Cc2cc(C(C)(C)C)cc(c2OCCC)Cc2cc(C(C)(C)C)cc(c2OCCC)Cc2cc(C(C)(C)C)cc(c2O)CC1
InChIInChI=1S/C54H80O4/c1-17-23-56-47-22-21-36-29-44(52(8,9)10)31-38(48(36)55)27-40-33-46(54(14,15)16)35-42(50(40)58-25-19-3)28-41-34-45(53(11,12)13)32-39(49(41)57-24-18-2)26-37(47)30-43(20-4)51(5,6)7/h29-35,55H,17-28H2,1-16H3/b43-30+,47-37+
InChIKeyTUKIZEBVKZJJCE-CAVVQMNVSA-N
MW793.23 g/mol
LogP14.60
Rot. Bonds11

About (15E)-5,11,21-tritert-butyl-15-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]-16,24,25-tripropoxytetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaen-23-ol

(15E)-5,11,21-tritert-butyl-15-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]-16,24,25-tripropoxytetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaen-23-ol (PubChem CID 118328506) has the molecular formula C54H80O4 and a molecular weight of 793.23 g/mol. Its IUPAC name is (15E)-5,11,21-tritert-butyl-15-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]-16,24,25-tripropoxytetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaen-23-ol.

Molecular Properties

Compound Name(15E)-5,11,21-tritert-butyl-15-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]-16,24,25-tripropoxytetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaen-23-ol
PubChem CID118328506
Molecular FormulaC54H80O4
Molecular Weight793.23 g/mol
Exact Mass792.61
IUPAC Name(15E)-5,11,21-tritert-butyl-15-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]-16,24,25-tripropoxytetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaen-23-ol
SMILESCCCO/C1=C(/C=C(\CC)C(C)(C)C)Cc2cc(C(C)(C)C)cc(c2OCCC)Cc2cc(C(C)(C)C)cc(c2OCCC)Cc2cc(C(C)(C)C)cc(c2O)CC1
InChIInChI=1S/C54H80O4/c1-17-23-56-47-22-21-36-29-44(52(8,9)10)31-38(48(36)55)27-40-33-46(54(14,15)16)35-42(50(40)58-25-19-3)28-41-34-45(53(11,12)13)32-39(49(41)57-24-18-2)26-37(47)30-43(20-4)51(5,6)7/h29-35,55H,17-28H2,1-16H3/b43-30+,47-37+
InChIKeyTUKIZEBVKZJJCE-CAVVQMNVSA-N
XLogP14.60
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.23
LogP ≤ 514.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (15E)-5,11,21-tritert-butyl-15-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]-16,24,25-tripropoxytetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaen-23-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diphenyl [5,11,21-tritert-butyl-17-(2-ethyl-3,3-dimethylbut-1-enyl)-16,24,25-tripropoxy-23-tetracyclo[17.3.1.13,7.19,13]pentacosa-1(23),3,5,7(25),9,11,13(24),16,19,21-decaenyl] phosphite
CID 123313934
17,23-diamino-5,11-ditert-butyl-27,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26-diol
CID 121199159
23-tert-butyl-26,28-dihydroxy-25,27-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17-tricarbaldehyde
CID 102573865
5,11,17-tritert-butyl-23-propoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
CID 102278918
5,11,17,23-tetratert-butyl-28-(2-ethoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27-triol
CID 102046932
5,11,17,23-tetratert-butyl-26,28-bis(3-hydroxypropoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
CID 57393034
11,23-bis[(4-bromophenyl)methylideneamino]-5,17-ditert-butyl-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
CID 121199183
10,16,22,59-tetratert-butyl-63,64-dipropoxy-3,6,26,29-tetraoxaundecacyclo[29.15.7.78,24.114,18.137,41.148,52.02,43.07,12.020,25.030,35.157,61]tetrahexaconta-1(46),2(43),7,9,11,14(63),15,17,20,22,24,30(35),31,33,37,39,41(55),44,48(54),49,51,57,59,61(64)-tetracosaene-54,55-diol
CID 101336103
5,11,17,23-tetratert-butyl-26,28-bis[2-(diethylamino)ethoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
CID 101015799
11,17,23-tritert-butyl-4-methyl-5-propan-2-yl-26,27,28-tripropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-ol
CID 14764017
(Z)-4-[[11,23-ditert-butyl-17-[[(Z)-3-carboxyprop-2-enoyl]amino]-26,28-dihydroxy-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]-4-oxobut-2-enoic acid
CID 121199167
26,28-bis[2-(2-aminoethoxy)ethoxy]-5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
CID 85470956

Frequently Asked Questions

What is the IUPAC name of (15E)-5,11,21-tritert-butyl-15-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]-16,24,25-tripropoxytetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaen-23-ol?
The IUPAC name of (15E)-5,11,21-tritert-butyl-15-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]-16,24,25-tripropoxytetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaen-23-ol (CID 118328506) is (15E)-5,11,21-tritert-butyl-15-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]-16,24,25-tripropoxytetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaen-23-ol.
What is the SMILES notation for (15E)-5,11,21-tritert-butyl-15-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]-16,24,25-tripropoxytetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaen-23-ol?
The canonical SMILES for (15E)-5,11,21-tritert-butyl-15-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]-16,24,25-tripropoxytetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaen-23-ol is CCCO/C1=C(/C=C(\CC)C(C)(C)C)Cc2cc(C(C)(C)C)cc(c2OCCC)Cc2cc(C(C)(C)C)cc(c2OCCC)Cc2cc(C(C)(C)C)cc(c2O)CC1.
What is the InChIKey of (15E)-5,11,21-tritert-butyl-15-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]-16,24,25-tripropoxytetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaen-23-ol?
The InChIKey is TUKIZEBVKZJJCE-CAVVQMNVSA-N. The full InChI is InChI=1S/C54H80O4/c1-17-23-56-47-22-21-36-29-44(52(8,9)10)31-38(48(36)55)27-40-33-46(54(14,15)16)35-42(50(40)58-25-19-3)28-41-34-45(53(11,12)13)32-39(49(41)57-24-18-2)26-37(47)30-43(20-4)51(5,6)7/h29-35,55H,17-28H2,1-16H3/b43-30+,47-37+.
What are the key properties of (15E)-5,11,21-tritert-butyl-15-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]-16,24,25-tripropoxytetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaen-23-ol?
(15E)-5,11,21-tritert-butyl-15-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]-16,24,25-tripropoxytetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaen-23-ol has a molecular weight of 793.23 g/mol, XLogP of 14.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15E)-5,11,21-tritert-butyl-15-[(E)-2-ethyl-3,3-dimethylbut-1-enyl]-16,24,25-tripropoxytetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaen-23-ol is sourced from PubChem (CID 118328506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).