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

C53H74O4 — CID 14764017

IUPAC11,17,23-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
SMILESCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc(C(C)C)c(C)c(c1OCCC)Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C53H74O4/c1-16-19-55-48-37-22-35-25-42(51(7,8)9)26-36(47(35)54)31-46-34(6)45(33(4)5)32-41(50(46)57-21-18-3)24-40-30-44(53(13,14)15)29-39(49(40)56-20-17-2)23-38(48)28-43(27-37)52(10,11)12/h25-30,32-33,54H,16-24,31H2,1-15H3
InChIKeyLEYPIWATGWNRJK-UHFFFAOYSA-N
MW775.17 g/mol
LogP13.76
Rot. Bonds10

About 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

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 (PubChem CID 14764017) has the molecular formula C53H74O4 and a molecular weight of 775.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11,17,23-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
PubChem CID14764017
Molecular FormulaC53H74O4
Molecular Weight775.17 g/mol
Exact Mass774.56
IUPAC Name11,17,23-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
SMILESCCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc(C(C)C)c(C)c(c1OCCC)Cc1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C53H74O4/c1-16-19-55-48-37-22-35-25-42(51(7,8)9)26-36(47(35)54)31-46-34(6)45(33(4)5)32-41(50(46)57-21-18-3)24-40-30-44(53(13,14)15)29-39(49(40)56-20-17-2)23-38(48)28-43(27-37)52(10,11)12/h25-30,32-33,54H,16-24,31H2,1-15H3
InChIKeyLEYPIWATGWNRJK-UHFFFAOYSA-N
XLogP13.76
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.17
LogP ≤ 513.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 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

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
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
(2R)-2-hydroxy-N-[2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-[[(2R)-2-hydroxypropanoyl]amino]ethoxy]-25-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]oxy]ethyl]propanamide
CID 177438192
11,23-ditert-butyl-4-iodo-25,26,27,28-tetrapropoxypentacyclo[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
CID 102450399
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
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
26,28-dibutoxy-5,17-ditert-butyl-11,23-dinitropentacyclo[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 10556943
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1cc(C(C)C)c(C)c(c1OCCC)Cc1cc(C(C)(C)C)cc(c1O)C2.
What is the InChIKey of 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?
The InChIKey is LEYPIWATGWNRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H74O4/c1-16-19-55-48-37-22-35-25-42(51(7,8)9)26-36(47(35)54)31-46-34(6)45(33(4)5)32-41(50(46)57-21-18-3)24-40-30-44(53(13,14)15)29-39(49(40)56-20-17-2)23-38(48)28-43(27-37)52(10,11)12/h25-30,32-33,54H,16-24,31H2,1-15H3.
What are the key properties of 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?
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 has a molecular weight of 775.17 g/mol, XLogP of 13.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14764017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).