5,11,17,23,29,35-hexatert-butyl-48-methylsulfanyl-49,50,51,52-tetrakis(phenylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaen-42-ol

C103H116O7S — CID 101224690

IUPAC5,11,17,23,29,35-hexatert-butyl-48-methylsulfanyl-49,50,51,52-tetrakis(phenylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaen-42-ol
SMILESCSc1c2cc(O)cc1COc1c3cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCc1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccc1)Cc1cc(C(C)(C)C)cc(c1OC2)Cc1cc(C(C)(C)C)cc(c1OCc1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccc1)C3
InChIInChI=1S/C103H116O7S/c1-98(2,3)84-46-70-40-71-47-85(99(4,5)6)51-75(92(71)106-61-67-34-26-21-27-35-67)43-80-56-89(103(16,17)18)57-81-45-77-53-87(101(10,11)12)49-73(94(77)108-63-69-38-30-23-31-39-69)41-72-48-86(100(7,8)9)52-76(93(72)107-62-68-36-28-22-29-37-68)44-79-55-88(102(13,14)15)54-78(42-74(50-84)91(70)105-60-66-32-24-20-25-33-66)95(79)109-64-82-58-90(104)59-83(97(82)111-19)65-110-96(80)81/h20-39,46-59,104H,40-45,60-65H2,1-19H3
InChIKeyAHJSHHRGDRNTCN-UHFFFAOYSA-N
MW1498.12 g/mol
LogP25.54
Rot. Bonds13

About 5,11,17,23,29,35-hexatert-butyl-48-methylsulfanyl-49,50,51,52-tetrakis(phenylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaen-42-ol

5,11,17,23,29,35-hexatert-butyl-48-methylsulfanyl-49,50,51,52-tetrakis(phenylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaen-42-ol (PubChem CID 101224690) has the molecular formula C103H116O7S and a molecular weight of 1498.12 g/mol. Its IUPAC name is 5,11,17,23,29,35-hexatert-butyl-48-methylsulfanyl-49,50,51,52-tetrakis(phenylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaen-42-ol.

Molecular Properties

Compound Name5,11,17,23,29,35-hexatert-butyl-48-methylsulfanyl-49,50,51,52-tetrakis(phenylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaen-42-ol
PubChem CID101224690
Molecular FormulaC103H116O7S
Molecular Weight1498.12 g/mol
Exact Mass1496.84
IUPAC Name5,11,17,23,29,35-hexatert-butyl-48-methylsulfanyl-49,50,51,52-tetrakis(phenylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaen-42-ol
SMILESCSc1c2cc(O)cc1COc1c3cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCc1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccc1)Cc1cc(C(C)(C)C)cc(c1OC2)Cc1cc(C(C)(C)C)cc(c1OCc1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccc1)C3
InChIInChI=1S/C103H116O7S/c1-98(2,3)84-46-70-40-71-47-85(99(4,5)6)51-75(92(71)106-61-67-34-26-21-27-35-67)43-80-56-89(103(16,17)18)57-81-45-77-53-87(101(10,11)12)49-73(94(77)108-63-69-38-30-23-31-39-69)41-72-48-86(100(7,8)9)52-76(93(72)107-62-68-36-28-22-29-37-68)44-79-55-88(102(13,14)15)54-78(42-74(50-84)91(70)105-60-66-32-24-20-25-33-66)95(79)109-64-82-58-90(104)59-83(97(82)111-19)65-110-96(80)81/h20-39,46-59,104H,40-45,60-65H2,1-19H3
InChIKeyAHJSHHRGDRNTCN-UHFFFAOYSA-N
XLogP25.54
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001498.12
LogP ≤ 525.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5,11,17,23,29,35-hexatert-butyl-48-methylsulfanyl-49,50,51,52-tetrakis(phenylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaen-42-ol with MolForge

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Related Compounds

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
4-[[48-bromo-5,11,17,23,29,35-hexatert-butyl-50,51,52-tris(pyridin-4-ylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(37),3(52),4,6,9,11,13(51),15(47),16,18,21(50),22,24,27,29,31(49),33,35,40(48),41,43-henicosaen-49-yl]oxymethyl]pyridine
CID 101142598
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
5,13,19,27-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
5,13,19,27-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
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
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
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
5,11,17,23,29,35-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
dimethyl-phenyl-[11,17,23-tris[dimethyl(phenyl)silyl]-25,26,27,28-tetrakis(phenylmethoxy)-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]silane
CID 102517614

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23,29,35-hexatert-butyl-48-methylsulfanyl-49,50,51,52-tetrakis(phenylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaen-42-ol?
The IUPAC name of 5,11,17,23,29,35-hexatert-butyl-48-methylsulfanyl-49,50,51,52-tetrakis(phenylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaen-42-ol (CID 101224690) is 5,11,17,23,29,35-hexatert-butyl-48-methylsulfanyl-49,50,51,52-tetrakis(phenylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaen-42-ol.
What is the SMILES notation for 5,11,17,23,29,35-hexatert-butyl-48-methylsulfanyl-49,50,51,52-tetrakis(phenylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaen-42-ol?
The canonical SMILES for 5,11,17,23,29,35-hexatert-butyl-48-methylsulfanyl-49,50,51,52-tetrakis(phenylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaen-42-ol is CSc1c2cc(O)cc1COc1c3cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCc1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccc1)Cc1cc(C(C)(C)C)cc(c1OC2)Cc1cc(C(C)(C)C)cc(c1OCc1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCc1ccccc1)C3.
What is the InChIKey of 5,11,17,23,29,35-hexatert-butyl-48-methylsulfanyl-49,50,51,52-tetrakis(phenylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaen-42-ol?
The InChIKey is AHJSHHRGDRNTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H116O7S/c1-98(2,3)84-46-70-40-71-47-85(99(4,5)6)51-75(92(71)106-61-67-34-26-21-27-35-67)43-80-56-89(103(16,17)18)57-81-45-77-53-87(101(10,11)12)49-73(94(77)108-63-69-38-30-23-31-39-69)41-72-48-86(100(7,8)9)52-76(93(72)107-62-68-36-28-22-29-37-68)44-79-55-88(102(13,14)15)54-78(42-74(50-84)91(70)105-60-66-32-24-20-25-33-66)95(79)109-64-82-58-90(104)59-83(97(82)111-19)65-110-96(80)81/h20-39,46-59,104H,40-45,60-65H2,1-19H3.
What are the key properties of 5,11,17,23,29,35-hexatert-butyl-48-methylsulfanyl-49,50,51,52-tetrakis(phenylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaen-42-ol?
5,11,17,23,29,35-hexatert-butyl-48-methylsulfanyl-49,50,51,52-tetrakis(phenylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaen-42-ol has a molecular weight of 1498.12 g/mol, XLogP of 25.54, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23,29,35-hexatert-butyl-48-methylsulfanyl-49,50,51,52-tetrakis(phenylmethoxy)-38,46-dioxanonacyclo[17.17.11.13,7.19,13.121,25.127,31.140,44.015,47.033,37]dopentaconta-1(36),3(52),4,6,9,11,13(51),15,17,19(47),21(50),22,24,27,29,31(49),33(37),34,40,42,44(48)-henicosaen-42-ol is sourced from PubChem (CID 101224690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).