[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-pent-4-en-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;(3R)-3-[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]butan-1-ol

C136H238O22SSi3 — CID 157263145

IUPAC[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-pent-4-en-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;(3R)-3-[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]butan-1-ol
SMILESC=CC[C@@H](C)[C@]1(C)O[C@@H]2C[C@H](C)C[C@@H]3O[C@@H]4[C@@H](C)[C@H](C)[C@@H]5O[C@]6(C[C@H](C)CO6)[C@@H](C)[C@H](C)[C@H]5O[C@H]4C[C@H]3O[C@H]2C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C.CC(C)[Si](O[C@H]1C[C@@H]2O[C@@H]3C[C@@H]4O[C@@H]5[C@@H](C)[C@H](C)[C@@]6(C[C@H](C)CO6)O[C@H]5[C@@H](C)[C@H](C)[C@H]4O[C@H]3C[C@@H](C)C[C@H]2O[C@@]1(C)[C@H](C)CCO)(C(C)C)C(C)C.CC(C)[Si](O[C@H]1C[C@@H]2O[C@@H]3C[C@@H]4O[C@@H]5[C@@H](C)[C@H](C)[C@@]6(C[C@H](C)CO6)O[C@H]5[C@@H](C)[C@H](C)[C@H]4O[C@H]3C[C@@H](C)C[C@H]2O[C@@]1(C)[C@H](C)CCSc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C49H82O7SSi.C44H78O7Si.C43H78O8Si/c1-28(2)58(29(3)4,30(5)6)56-44-25-41-42(54-48(44,14)33(9)20-21-57-38-18-16-15-17-19-38)23-31(7)22-39-40(51-41)24-43-45(52-39)34(10)35(11)47-46(53-43)36(12)37(13)49(55-47)26-32(8)27-50-49;1-16-17-29(10)43(15)39(51-52(24(2)3,25(4)5)26(6)7)21-36-37(49-43)19-27(8)18-34-35(46-36)20-38-40(47-34)30(11)31(12)42-41(48-38)32(13)33(14)44(50-42)22-28(9)23-45-44;1-23(2)52(24(3)4,25(5)6)51-38-20-35-36(49-42(38,14)28(9)15-16-44)18-26(7)17-33-34(46-35)19-37-39(47-33)29(10)30(11)41-40(48-37)31(12)32(13)43(50-41)21-27(8)22-45-43/h15-19,28-37,39-47H,20-27H2,1-14H3;16,24-42H,1,17-23H2,2-15H3;23-41,44H,15-22H2,1-14H3/t31-,32+,33-,34+,35+,36+,37+,39+,40-,41+,42-,43+,44+,45-,46-,47+,48+,49-;27-,28+,29-,30+,31+,32+,33+,34+,35-,36+,37-,38+,39-,40-,41-,42+,43+,44-;26-,27+,28-,29+,30+,31+,32+,33+,34-,35+,36-,37+,38+,39-,40-,41+,42+,43-/m111/s1
InChIKeyAXRSHVRGIZPTAP-NVYPZQNASA-N
MW2341.70 g/mol
LogP30.75
Rot. Bonds26

About [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-pent-4-en-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;(3R)-3-[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]butan-1-ol

[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-pent-4-en-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;(3R)-3-[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]butan-1-ol (PubChem CID 157263145) has the molecular formula C136H238O22SSi3 and a molecular weight of 2341.70 g/mol. Its IUPAC name is [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-pent-4-en-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;(3R)-3-[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]butan-1-ol.

Molecular Properties

Compound Name[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-pent-4-en-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;(3R)-3-[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]butan-1-ol
PubChem CID157263145
Molecular FormulaC136H238O22SSi3
Molecular Weight2341.70 g/mol
Exact Mass2339.65
IUPAC Name[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-pent-4-en-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;(3R)-3-[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]butan-1-ol
SMILESC=CC[C@@H](C)[C@]1(C)O[C@@H]2C[C@H](C)C[C@@H]3O[C@@H]4[C@@H](C)[C@H](C)[C@@H]5O[C@]6(C[C@H](C)CO6)[C@@H](C)[C@H](C)[C@H]5O[C@H]4C[C@H]3O[C@H]2C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C.CC(C)[Si](O[C@H]1C[C@@H]2O[C@@H]3C[C@@H]4O[C@@H]5[C@@H](C)[C@H](C)[C@@]6(C[C@H](C)CO6)O[C@H]5[C@@H](C)[C@H](C)[C@H]4O[C@H]3C[C@@H](C)C[C@H]2O[C@@]1(C)[C@H](C)CCO)(C(C)C)C(C)C.CC(C)[Si](O[C@H]1C[C@@H]2O[C@@H]3C[C@@H]4O[C@@H]5[C@@H](C)[C@H](C)[C@@]6(C[C@H](C)CO6)O[C@H]5[C@@H](C)[C@H](C)[C@H]4O[C@H]3C[C@@H](C)C[C@H]2O[C@@]1(C)[C@H](C)CCSc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C49H82O7SSi.C44H78O7Si.C43H78O8Si/c1-28(2)58(29(3)4,30(5)6)56-44-25-41-42(54-48(44,14)33(9)20-21-57-38-18-16-15-17-19-38)23-31(7)22-39-40(51-41)24-43-45(52-39)34(10)35(11)47-46(53-43)36(12)37(13)49(55-47)26-32(8)27-50-49;1-16-17-29(10)43(15)39(51-52(24(2)3,25(4)5)26(6)7)21-36-37(49-43)19-27(8)18-34-35(46-36)20-38-40(47-34)30(11)31(12)42-41(48-38)32(13)33(14)44(50-42)22-28(9)23-45-44;1-23(2)52(24(3)4,25(5)6)51-38-20-35-36(49-42(38,14)28(9)15-16-44)18-26(7)17-33-34(46-35)19-37-39(47-33)29(10)30(11)41-40(48-37)31(12)32(13)43(50-41)21-27(8)22-45-43/h15-19,28-37,39-47H,20-27H2,1-14H3;16,24-42H,1,17-23H2,2-15H3;23-41,44H,15-22H2,1-14H3/t31-,32+,33-,34+,35+,36+,37+,39+,40-,41+,42-,43+,44+,45-,46-,47+,48+,49-;27-,28+,29-,30+,31+,32+,33+,34+,35-,36+,37-,38+,39-,40-,41-,42+,43+,44-;26-,27+,28-,29+,30+,31+,32+,33+,34-,35+,36-,37+,38+,39-,40-,41+,42+,43-/m111/s1
InChIKeyAXRSHVRGIZPTAP-NVYPZQNASA-N
XLogP30.75
TPSA214.06 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds26
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002341.70
LogP ≤ 530.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Analyze [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-pent-4-en-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;(3R)-3-[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-pent-4-en-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;(3R)-3-[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]butan-1-ol?
The IUPAC name of [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-pent-4-en-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;(3R)-3-[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]butan-1-ol (CID 157263145) is [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-pent-4-en-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;(3R)-3-[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]butan-1-ol.
What is the SMILES notation for [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-pent-4-en-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;(3R)-3-[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]butan-1-ol?
The canonical SMILES for [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-pent-4-en-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;(3R)-3-[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]butan-1-ol is C=CC[C@@H](C)[C@]1(C)O[C@@H]2C[C@H](C)C[C@@H]3O[C@@H]4[C@@H](C)[C@H](C)[C@@H]5O[C@]6(C[C@H](C)CO6)[C@@H](C)[C@H](C)[C@H]5O[C@H]4C[C@H]3O[C@H]2C[C@H]1O[Si](C(C)C)(C(C)C)C(C)C.CC(C)[Si](O[C@H]1C[C@@H]2O[C@@H]3C[C@@H]4O[C@@H]5[C@@H](C)[C@H](C)[C@@]6(C[C@H](C)CO6)O[C@H]5[C@@H](C)[C@H](C)[C@H]4O[C@H]3C[C@@H](C)C[C@H]2O[C@@]1(C)[C@H](C)CCO)(C(C)C)C(C)C.CC(C)[Si](O[C@H]1C[C@@H]2O[C@@H]3C[C@@H]4O[C@@H]5[C@@H](C)[C@H](C)[C@@]6(C[C@H](C)CO6)O[C@H]5[C@@H](C)[C@H](C)[C@H]4O[C@H]3C[C@@H](C)C[C@H]2O[C@@]1(C)[C@H](C)CCSc1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-pent-4-en-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;(3R)-3-[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]butan-1-ol?
The InChIKey is AXRSHVRGIZPTAP-NVYPZQNASA-N. The full InChI is InChI=1S/C49H82O7SSi.C44H78O7Si.C43H78O8Si/c1-28(2)58(29(3)4,30(5)6)56-44-25-41-42(54-48(44,14)33(9)20-21-57-38-18-16-15-17-19-38)23-31(7)22-39-40(51-41)24-43-45(52-39)34(10)35(11)47-46(53-43)36(12)37(13)49(55-47)26-32(8)27-50-49;1-16-17-29(10)43(15)39(51-52(24(2)3,25(4)5)26(6)7)21-36-37(49-43)19-27(8)18-34-35(46-36)20-38-40(47-34)30(11)31(12)42-41(48-38)32(13)33(14)44(50-42)22-28(9)23-45-44;1-23(2)52(24(3)4,25(5)6)51-38-20-35-36(49-42(38,14)28(9)15-16-44)18-26(7)17-33-34(46-35)19-37-39(47-33)29(10)30(11)41-40(48-37)31(12)32(13)43(50-41)21-27(8)22-45-43/h15-19,28-37,39-47H,20-27H2,1-14H3;16,24-42H,1,17-23H2,2-15H3;23-41,44H,15-22H2,1-14H3/t31-,32+,33-,34+,35+,36+,37+,39+,40-,41+,42-,43+,44+,45-,46-,47+,48+,49-;27-,28+,29-,30+,31+,32+,33+,34+,35-,36+,37-,38+,39-,40-,41-,42+,43+,44-;26-,27+,28-,29+,30+,31+,32+,33+,34-,35+,36-,37+,38+,39-,40-,41+,42+,43-/m111/s1.
What are the key properties of [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-pent-4-en-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;(3R)-3-[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]butan-1-ol?
[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-pent-4-en-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;(3R)-3-[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]butan-1-ol has a molecular weight of 2341.70 g/mol, XLogP of 30.75, 26 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22R,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-pent-4-en-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-21-[(2R)-4-phenylsulfanylbutan-2-yl]spiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-22-yl]oxy-tri(propan-2-yl)silane;(3R)-3-[(1R,3S,4'S,5R,6S,7S,8R,10S,11S,12S,13R,15S,17R,19R,21S,22S,24S)-4',6,7,11,12,17,21-heptamethyl-22-tri(propan-2-yl)silyloxyspiro[4,9,14,20,25-pentaoxapentacyclo[13.10.0.03,13.05,10.019,24]pentacosane-8,2'-oxolane]-21-yl]butan-1-ol is sourced from PubChem (CID 157263145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).