(2S,14S)-2,5,11,14,17,23-hexatert-butyl-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,27-diol

C54H76O4 — CID 11029125

IUPAC(2S,14S)-2,5,11,14,17,23-hexatert-butyl-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,27-diol
SMILESCOc1c2cc(C(C)(C)C)cc1[C@@H](C(C)(C)C)c1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OC)[C@@H](C(C)(C)C)c1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C54H76O4/c1-49(2,3)35-23-31-21-33-25-37(51(7,8)9)30-42(47(33)57-19)44(54(16,17)18)40-28-36(50(4,5)6)24-32(46(40)56)22-34-26-38(52(10,11)12)29-41(48(34)58-20)43(53(13,14)15)39(27-35)45(31)55/h23-30,43-44,55-56H,21-22H2,1-20H3/t43-,44-/m0/s1
InChIKeyYWDUYKKKTBPTIF-CXNSMIOJSA-N
MW789.20 g/mol
LogP14.16
Rot. Bonds2

About (2S,14S)-2,5,11,14,17,23-hexatert-butyl-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,27-diol

(2S,14S)-2,5,11,14,17,23-hexatert-butyl-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,27-diol (PubChem CID 11029125) has the molecular formula C54H76O4 and a molecular weight of 789.20 g/mol. Its IUPAC name is (2S,14S)-2,5,11,14,17,23-hexatert-butyl-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,27-diol.

Molecular Properties

Compound Name(2S,14S)-2,5,11,14,17,23-hexatert-butyl-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,27-diol
PubChem CID11029125
Molecular FormulaC54H76O4
Molecular Weight789.20 g/mol
Exact Mass788.57
IUPAC Name(2S,14S)-2,5,11,14,17,23-hexatert-butyl-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,27-diol
SMILESCOc1c2cc(C(C)(C)C)cc1[C@@H](C(C)(C)C)c1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OC)[C@@H](C(C)(C)C)c1cc(C(C)(C)C)cc(c1O)C2
InChIInChI=1S/C54H76O4/c1-49(2,3)35-23-31-21-33-25-37(51(7,8)9)30-42(47(33)57-19)44(54(16,17)18)40-28-36(50(4,5)6)24-32(46(40)56)22-34-26-38(52(10,11)12)29-41(48(34)58-20)43(53(13,14)15)39(27-35)45(31)55/h23-30,43-44,55-56H,21-22H2,1-20H3/t43-,44-/m0/s1
InChIKeyYWDUYKKKTBPTIF-CXNSMIOJSA-N
XLogP14.16
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.20
LogP ≤ 514.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,14S)-2,5,11,14,17,23-hexatert-butyl-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,27-diol 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

5,11,17,23,29,35,41,47-octatert-butyl-50,52,53,54,55,56-hexamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3(56),4,6,9(55),10,12,15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39(50),40,42,45(49),46-tetracosaene-49,51-diol
CID 10748996
5,11,17,23,29,35,41,47-octatert-butyl-53,54,55,56-tetramethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3(56),4,6,9(55),10,12,15,17,19(54),21,23,25(53),27,29,31(52),33,35,37(51),39(50),40,42,45(49),46-tetracosaene-49,50,51,52-tetrol
CID 10102968
5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene
CID 14932368
4-tert-butyl-2-(5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexamethoxy-2-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)phenol
CID 46222740
8,14,20,26-tetratert-butyl-29,30-dihydroxy-28-methoxy-4-oxahexacyclo[22.3.1.112,16.118,22.02,6.05,10]triaconta-1(27),5(10),6,8,12,14,16(30),18(29),19,21,24(28),25-dodecaen-3-one
CID 53469366
5,11,17,23-tetratert-butyl-2,14-diethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol
CID 11146915
4,9,15,21-tetratert-butyl-26-methoxypentacyclo[17.3.1.12,6.17,11.113,17]hexacosa-1(22),2(26),3,5,7,9,11(25),13,15,17(24),19(23),20-dodecaene-23,24,25-triol
CID 102409898
5,11,17,23-tetratert-butyl-2,14-diethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol
CID 15547939
propyl 5,11,17,23-tetratert-butyl-25,26,27,28-tetramethoxypentacyclo[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-2-carboxylate
CID 53469174
(5,11,17,23-tetratert-butyl-26,27,28-trihydroxy-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) acetate
CID 139138704
5,13,19,27-tetratert-butyl-29,30,31,32-tetramethoxypentacyclo[23.3.1.13,7.111,15.117,21]dotriaconta-1(28),3,5,7(32),11(31),12,14,17,19,21(30),25(29),26-dodecaene
CID 10676603
5,17-ditert-butyl-11,23-bis[(26,28-dihydroxy-25,27-dimethoxy-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)methyl]-26,28-dimethoxypentacyclo[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 101176004

Frequently Asked Questions

What is the IUPAC name of (2S,14S)-2,5,11,14,17,23-hexatert-butyl-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,27-diol?
The IUPAC name of (2S,14S)-2,5,11,14,17,23-hexatert-butyl-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,27-diol (CID 11029125) is (2S,14S)-2,5,11,14,17,23-hexatert-butyl-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,27-diol.
What is the SMILES notation for (2S,14S)-2,5,11,14,17,23-hexatert-butyl-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,27-diol?
The canonical SMILES for (2S,14S)-2,5,11,14,17,23-hexatert-butyl-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,27-diol is COc1c2cc(C(C)(C)C)cc1[C@@H](C(C)(C)C)c1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OC)[C@@H](C(C)(C)C)c1cc(C(C)(C)C)cc(c1O)C2.
What is the InChIKey of (2S,14S)-2,5,11,14,17,23-hexatert-butyl-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,27-diol?
The InChIKey is YWDUYKKKTBPTIF-CXNSMIOJSA-N. The full InChI is InChI=1S/C54H76O4/c1-49(2,3)35-23-31-21-33-25-37(51(7,8)9)30-42(47(33)57-19)44(54(16,17)18)40-28-36(50(4,5)6)24-32(46(40)56)22-34-26-38(52(10,11)12)29-41(48(34)58-20)43(53(13,14)15)39(27-35)45(31)55/h23-30,43-44,55-56H,21-22H2,1-20H3/t43-,44-/m0/s1.
What are the key properties of (2S,14S)-2,5,11,14,17,23-hexatert-butyl-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,27-diol?
(2S,14S)-2,5,11,14,17,23-hexatert-butyl-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,27-diol has a molecular weight of 789.20 g/mol, XLogP of 14.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,14S)-2,5,11,14,17,23-hexatert-butyl-26,28-dimethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,27-diol is sourced from PubChem (CID 11029125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).