5,13,19,27-tetratert-butyl-31,32-bis(phenylmethoxy)pentacyclo[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-29,30-diol

C62H76O4 — CID 10605702

IUPAC5,13,19,27-tetratert-butyl-31,32-bis(phenylmethoxy)pentacyclo[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-29,30-diol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccc1)CCCc1cc(C(C)(C)C)cc(c1OCc1ccccc1)Cc1cc(C(C)(C)C)cc(c1O)CCC2
InChIInChI=1S/C62H76O4/c1-59(2,3)51-31-43-25-19-26-44-32-52(60(4,5)6)36-48(56(44)64)30-50-38-54(62(10,11)12)34-46(58(50)66-40-42-23-17-14-18-24-42)28-20-27-45-33-53(61(7,8)9)37-49(29-47(35-51)55(43)63)57(45)65-39-41-21-15-13-16-22-41/h13-18,21-24,31-38,63-64H,19-20,25-30,39-40H2,1-12H3
InChIKeyXXXZOYWETVIRAV-UHFFFAOYSA-N
MW885.29 g/mol
LogP15.29
Rot. Bonds6

About 5,13,19,27-tetratert-butyl-31,32-bis(phenylmethoxy)pentacyclo[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-29,30-diol

5,13,19,27-tetratert-butyl-31,32-bis(phenylmethoxy)pentacyclo[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-29,30-diol (PubChem CID 10605702) has the molecular formula C62H76O4 and a molecular weight of 885.29 g/mol. Its IUPAC name is 5,13,19,27-tetratert-butyl-31,32-bis(phenylmethoxy)pentacyclo[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-29,30-diol.

Molecular Properties

Compound Name5,13,19,27-tetratert-butyl-31,32-bis(phenylmethoxy)pentacyclo[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-29,30-diol
PubChem CID10605702
Molecular FormulaC62H76O4
Molecular Weight885.29 g/mol
Exact Mass884.57
IUPAC Name5,13,19,27-tetratert-butyl-31,32-bis(phenylmethoxy)pentacyclo[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-29,30-diol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccc1)CCCc1cc(C(C)(C)C)cc(c1OCc1ccccc1)Cc1cc(C(C)(C)C)cc(c1O)CCC2
InChIInChI=1S/C62H76O4/c1-59(2,3)51-31-43-25-19-26-44-32-52(60(4,5)6)36-48(56(44)64)30-50-38-54(62(10,11)12)34-46(58(50)66-40-42-23-17-14-18-24-42)28-20-27-45-33-53(61(7,8)9)37-49(29-47(35-51)55(43)63)57(45)65-39-41-21-15-13-16-22-41/h13-18,21-24,31-38,63-64H,19-20,25-30,39-40H2,1-12H3
InChIKeyXXXZOYWETVIRAV-UHFFFAOYSA-N
XLogP15.29
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.29
LogP ≤ 515.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5,13,19,27-tetratert-butyl-31,32-bis(phenylmethoxy)pentacyclo[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-29,30-diol with MolForge

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Related Compounds

5,13,19,27-tetratert-butyl-30,32-bis(phenylmethoxy)pentacyclo[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-29,31-diol
CID 10771984
5,11,17,23-tetratert-butyl-27,28-bis(phenylmethoxy)pentacyclo[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-dodecaene-25,26-diol
CID 11388780
11,23-diamino-5,17-ditert-butyl-26,28-bis(phenylmethoxy)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 101407138
5,11,17,23,29,35-hexatert-butyl-39,42-bis[(4-methylphenyl)methoxy]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(40),16,18,21(39),22,24,27,29,31(38),33(37),34-octadecaene-37,38,40,41-tetrol
CID 14958026
5,11,17,23-tetratert-butyl-26,28-bis[(1-oxidopyridin-1-ium-4-yl)methoxy]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 10079324
3-[[5,11,17,23-tetratert-butyl-27-[(3-cyanophenyl)methoxy]-26,28-dihydroxy-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]oxymethyl]benzonitrile
CID 15866063
5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis[(4-tert-butylphenyl)methoxy]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
CID 15102923
5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(pyridin-2-ylmethoxy)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaen-31-ol
CID 10748840
2-[[5,11,17,23-tetratert-butyl-26-phenylmethoxy-27,28-bis(pyridin-2-ylmethoxy)-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]oxymethyl]pyridine
CID 10351040
methyl 4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methoxycarbonylphenyl)methoxy]-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]oxymethyl]benzoate
CID 101246536
7,15,23-tritert-butyl-25,26,27-tris(phenylmethoxy)-3,11,19-trithiatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaene
CID 102372939
5,11,17,23-tetratert-butyl-27-[(1-oxidopyridin-1-ium-4-yl)methoxy]-28-(pyridin-4-ylmethoxy)pentacyclo[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-dodecaene-25,26-diol
CID 10010772

Frequently Asked Questions

What is the IUPAC name of 5,13,19,27-tetratert-butyl-31,32-bis(phenylmethoxy)pentacyclo[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-29,30-diol?
The IUPAC name of 5,13,19,27-tetratert-butyl-31,32-bis(phenylmethoxy)pentacyclo[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-29,30-diol (CID 10605702) is 5,13,19,27-tetratert-butyl-31,32-bis(phenylmethoxy)pentacyclo[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-29,30-diol.
What is the SMILES notation for 5,13,19,27-tetratert-butyl-31,32-bis(phenylmethoxy)pentacyclo[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-29,30-diol?
The canonical SMILES for 5,13,19,27-tetratert-butyl-31,32-bis(phenylmethoxy)pentacyclo[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-29,30-diol is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccc1)CCCc1cc(C(C)(C)C)cc(c1OCc1ccccc1)Cc1cc(C(C)(C)C)cc(c1O)CCC2.
What is the InChIKey of 5,13,19,27-tetratert-butyl-31,32-bis(phenylmethoxy)pentacyclo[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-29,30-diol?
The InChIKey is XXXZOYWETVIRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H76O4/c1-59(2,3)51-31-43-25-19-26-44-32-52(60(4,5)6)36-48(56(44)64)30-50-38-54(62(10,11)12)34-46(58(50)66-40-42-23-17-14-18-24-42)28-20-27-45-33-53(61(7,8)9)37-49(29-47(35-51)55(43)63)57(45)65-39-41-21-15-13-16-22-41/h13-18,21-24,31-38,63-64H,19-20,25-30,39-40H2,1-12H3.
What are the key properties of 5,13,19,27-tetratert-butyl-31,32-bis(phenylmethoxy)pentacyclo[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-29,30-diol?
5,13,19,27-tetratert-butyl-31,32-bis(phenylmethoxy)pentacyclo[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-29,30-diol has a molecular weight of 885.29 g/mol, XLogP of 15.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13,19,27-tetratert-butyl-31,32-bis(phenylmethoxy)pentacyclo[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-29,30-diol is sourced from PubChem (CID 10605702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).