[(1S,3S,5R,9R,10R,11R,13R,14S,15S,17R,18S,19S,23Z,25S,27R,29S,31R,33R,41S,43S,49S)-37-acetyloxy-11-[(5E)-7-bromo-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate

C63H95BrO21 — CID 162923345

IUPAC[(1S,3S,5R,9R,10R,11R,13R,14S,15S,17R,18S,19S,23Z,25S,27R,29S,31R,33R,41S,43S,49S)-37-acetyloxy-11-[(5E)-7-bromo-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate
SMILESC=C(Br)/C=C/C(O)CC(=C)C[C@H]1O[C@@H]2[C@H](C)[C@@H](OC(=O)C[C@H]3C[C@H](OC(C)=O)C[C@@]4(C[C@@](C)(O)C[C@H](CC(=C)C(C)C(OC(C)=O)C(C)C(=O)C[C@H]5C[C@@H](OC)C[C@@]6(C[C@H](O)C[C@@H](/C=C\CCC[C@@H]7O[C@@](O)(C[C@@H](O)[C@@H]7C)[C@H]2O)O6)O5)O4)O3)[C@@H]1O
InChIInChI=1S/C63H95BrO21/c1-33(19-42(67)18-17-35(3)64)20-53-55(72)57-39(7)58(79-53)59(73)63(75)31-51(70)37(5)52(85-63)16-14-12-13-15-44-22-43(68)27-61(81-44)29-47(76-11)23-45(82-61)25-50(69)38(6)56(78-41(9)66)36(4)34(2)21-49-28-60(10,74)32-62(84-49)30-48(77-40(8)65)24-46(83-62)26-54(71)80-57/h13,15,17-18,36-39,42-49,51-53,55-59,67-68,70,72-75H,1-3,12,14,16,19-32H2,4-11H3/b15-13-,18-17+/t36?,37-,38?,39+,42?,43+,44+,45+,46+,47+,48-,49-,51+,52-,53+,55+,56?,57+,58+,59-,60-,61+,62+,63-/m0/s1
InChIKeyZXMNGIFKVRTEME-NJHJVFHYSA-N
MW1268.34 g/mol
LogP6.07
Rot. Bonds9

About [(1S,3S,5R,9R,10R,11R,13R,14S,15S,17R,18S,19S,23Z,25S,27R,29S,31R,33R,41S,43S,49S)-37-acetyloxy-11-[(5E)-7-bromo-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate

[(1S,3S,5R,9R,10R,11R,13R,14S,15S,17R,18S,19S,23Z,25S,27R,29S,31R,33R,41S,43S,49S)-37-acetyloxy-11-[(5E)-7-bromo-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate (PubChem CID 162923345) has the molecular formula C63H95BrO21 and a molecular weight of 1268.34 g/mol. Its IUPAC name is [(1S,3S,5R,9R,10R,11R,13R,14S,15S,17R,18S,19S,23Z,25S,27R,29S,31R,33R,41S,43S,49S)-37-acetyloxy-11-[(5E)-7-bromo-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,5R,9R,10R,11R,13R,14S,15S,17R,18S,19S,23Z,25S,27R,29S,31R,33R,41S,43S,49S)-37-acetyloxy-11-[(5E)-7-bromo-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate
PubChem CID162923345
Molecular FormulaC63H95BrO21
Molecular Weight1268.34 g/mol
Exact Mass1266.55
IUPAC Name[(1S,3S,5R,9R,10R,11R,13R,14S,15S,17R,18S,19S,23Z,25S,27R,29S,31R,33R,41S,43S,49S)-37-acetyloxy-11-[(5E)-7-bromo-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate
SMILESC=C(Br)/C=C/C(O)CC(=C)C[C@H]1O[C@@H]2[C@H](C)[C@@H](OC(=O)C[C@H]3C[C@H](OC(C)=O)C[C@@]4(C[C@@](C)(O)C[C@H](CC(=C)C(C)C(OC(C)=O)C(C)C(=O)C[C@H]5C[C@@H](OC)C[C@@]6(C[C@H](O)C[C@@H](/C=C\CCC[C@@H]7O[C@@](O)(C[C@@H](O)[C@@H]7C)[C@H]2O)O6)O5)O4)O3)[C@@H]1O
InChIInChI=1S/C63H95BrO21/c1-33(19-42(67)18-17-35(3)64)20-53-55(72)57-39(7)58(79-53)59(73)63(75)31-51(70)37(5)52(85-63)16-14-12-13-15-44-22-43(68)27-61(81-44)29-47(76-11)23-45(82-61)25-50(69)38(6)56(78-41(9)66)36(4)34(2)21-49-28-60(10,74)32-62(84-49)30-48(77-40(8)65)24-46(83-62)26-54(71)80-57/h13,15,17-18,36-39,42-49,51-53,55-59,67-68,70,72-75H,1-3,12,14,16,19-32H2,4-11H3/b15-13-,18-17+/t36?,37-,38?,39+,42?,43+,44+,45+,46+,47+,48-,49-,51+,52-,53+,55+,56?,57+,58+,59-,60-,61+,62+,63-/m0/s1
InChIKeyZXMNGIFKVRTEME-NJHJVFHYSA-N
XLogP6.07
TPSA302.19 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001268.34
LogP ≤ 56.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1S,3S,5R,9R,10R,11R,13R,14S,15S,17R,18S,19S,23Z,25S,27R,29S,31R,33R,41S,43S,49S)-37-acetyloxy-11-[(5E)-7-bromo-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate with MolForge

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Related Compounds

[(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,41S,43S,49S)-37-acetyloxy-11-[(5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate
CID 58957765
[(1S,3S,5S,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41S,43S,49S)-37-acetyloxy-11-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate
CID 121296135
[(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41S,43S,49S)-37-acetyloxy-11-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate
CID 135081695
[(1R,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25R,27S,29S,31S,33S,36S,37S,38R,41R,43R,49S)-37-acetyloxy-11-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27-pentahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate
CID 118547693
[(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18R,19R,23Z,25S,27S,31R,33S,36R,37S,41S,43S,49S)-37-acetyloxy-11-[(5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-9,18,36,38,43,49-hexamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate
CID 59257756
[(1S,3R,5S,6E,10R,11S,14R,16R,18R,20R,22S,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51R)-36-[(4R,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-3,20,30,32,33,37-hexahydroxy-16-methoxy-3,11,29,47,51-pentamethyl-12,40-dioxo-9,35,39,46,48,49,50,52-octaoxaoctacyclo[40.3.1.11,5.17,10.114,18.118,22.128,32.134,38]dopentaconta-6,23-dien-44-yl] acetate
CID 146032635
[(1S,3R,5S,6Z,10R,11S,14R,16R,18R,20R,22R,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-36-[(4R,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-3,20,30,32,33,37-hexahydroxy-16-methoxy-3,11,29,47,51-pentamethyl-12,40-dioxo-9,35,39,46,48,49,50,52-octaoxaoctacyclo[40.3.1.11,5.17,10.114,18.118,22.128,32.134,38]dopentaconta-6,23-dien-44-yl] acetate
CID 162891711
(1S,3R,5S,6E,10R,11S,14R,16R,18S,20R,22S,23Z,28S,29S,30R,32S,33S,34R,36R,37R,38R,42S,44R,47S,51S)-3,20,30,32,33,37,44-heptahydroxy-36-[(5E)-4-hydroxy-2-methylideneocta-5,7-dienyl]-16-methoxy-3,11,29,47,51-pentamethyl-9,35,39,46,48,49,50,52-octaoxaoctacyclo[40.3.1.11,5.17,10.114,18.118,22.128,32.134,38]dopentaconta-6,23-diene-12,40-dione
CID 163023887
[(1S,3S,5R,9R,10R,11R,13R,14S,15R,17S,18S,19R,23Z,25R,27S,29R,31S,33S,36S,37S,38R,41S,43S,49S)-37-acetyloxy-17,27-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(4S,5E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloro-2-methylideneocta-5,7-dienyl]-10-hydroxy-15,31-dimethoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-14,43-bis(triethylsilyloxy)-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate
CID 25108265
(2R,4S,5R,6R)-2-[[(2R,3R,4R,5S,6R)-6-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-4,5-dihydroxy-3-methyloxan-2-yl]-hydroxymethyl]-6-(4-hydroxybutyl)-5-methyloxane-2,4-diol
CID 102318036
[(2S,4S,6R,8S,10S)-2-[(3R,4S,5S)-4-acetyloxy-7-[(2R,4S,6S,8S,10S)-4-hydroxy-10-methoxy-2-[(4-methoxyphenyl)methoxymethoxy]-1,7-dioxaspiro[5.5]undecan-8-yl]-3,5-dimethyl-2-methylidene-6-oxoheptyl]-4-hydroxy-8-(2-hydroxyethyl)-4-methyl-1,7-dioxaspiro[5.5]undecan-10-yl] acetate
CID 101095995
2-hydroxy-9-(13,14,16,27,28-pentahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracontan-3-yl)nona-4,7-dienoic acid
CID 74218191

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R,9R,10R,11R,13R,14S,15S,17R,18S,19S,23Z,25S,27R,29S,31R,33R,41S,43S,49S)-37-acetyloxy-11-[(5E)-7-bromo-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate?
The IUPAC name of [(1S,3S,5R,9R,10R,11R,13R,14S,15S,17R,18S,19S,23Z,25S,27R,29S,31R,33R,41S,43S,49S)-37-acetyloxy-11-[(5E)-7-bromo-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate (CID 162923345) is [(1S,3S,5R,9R,10R,11R,13R,14S,15S,17R,18S,19S,23Z,25S,27R,29S,31R,33R,41S,43S,49S)-37-acetyloxy-11-[(5E)-7-bromo-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate.
What is the SMILES notation for [(1S,3S,5R,9R,10R,11R,13R,14S,15S,17R,18S,19S,23Z,25S,27R,29S,31R,33R,41S,43S,49S)-37-acetyloxy-11-[(5E)-7-bromo-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate?
The canonical SMILES for [(1S,3S,5R,9R,10R,11R,13R,14S,15S,17R,18S,19S,23Z,25S,27R,29S,31R,33R,41S,43S,49S)-37-acetyloxy-11-[(5E)-7-bromo-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate is C=C(Br)/C=C/C(O)CC(=C)C[C@H]1O[C@@H]2[C@H](C)[C@@H](OC(=O)C[C@H]3C[C@H](OC(C)=O)C[C@@]4(C[C@@](C)(O)C[C@H](CC(=C)C(C)C(OC(C)=O)C(C)C(=O)C[C@H]5C[C@@H](OC)C[C@@]6(C[C@H](O)C[C@@H](/C=C\CCC[C@@H]7O[C@@](O)(C[C@@H](O)[C@@H]7C)[C@H]2O)O6)O5)O4)O3)[C@@H]1O.
What is the InChIKey of [(1S,3S,5R,9R,10R,11R,13R,14S,15S,17R,18S,19S,23Z,25S,27R,29S,31R,33R,41S,43S,49S)-37-acetyloxy-11-[(5E)-7-bromo-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate?
The InChIKey is ZXMNGIFKVRTEME-NJHJVFHYSA-N. The full InChI is InChI=1S/C63H95BrO21/c1-33(19-42(67)18-17-35(3)64)20-53-55(72)57-39(7)58(79-53)59(73)63(75)31-51(70)37(5)52(85-63)16-14-12-13-15-44-22-43(68)27-61(81-44)29-47(76-11)23-45(82-61)25-50(69)38(6)56(78-41(9)66)36(4)34(2)21-49-28-60(10,74)32-62(84-49)30-48(77-40(8)65)24-46(83-62)26-54(71)80-57/h13,15,17-18,36-39,42-49,51-53,55-59,67-68,70,72-75H,1-3,12,14,16,19-32H2,4-11H3/b15-13-,18-17+/t36?,37-,38?,39+,42?,43+,44+,45+,46+,47+,48-,49-,51+,52-,53+,55+,56?,57+,58+,59-,60-,61+,62+,63-/m0/s1.
What are the key properties of [(1S,3S,5R,9R,10R,11R,13R,14S,15S,17R,18S,19S,23Z,25S,27R,29S,31R,33R,41S,43S,49S)-37-acetyloxy-11-[(5E)-7-bromo-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate?
[(1S,3S,5R,9R,10R,11R,13R,14S,15S,17R,18S,19S,23Z,25S,27R,29S,31R,33R,41S,43S,49S)-37-acetyloxy-11-[(5E)-7-bromo-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate has a molecular weight of 1268.34 g/mol, XLogP of 6.07, 9 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5R,9R,10R,11R,13R,14S,15S,17R,18S,19S,23Z,25S,27R,29S,31R,33R,41S,43S,49S)-37-acetyloxy-11-[(5E)-7-bromo-4-hydroxy-2-methylideneocta-5,7-dienyl]-10,14,15,17,27,43-hexahydroxy-31-methoxy-18,36,38,43,49-pentamethyl-39-methylidene-7,35-dioxo-8,12,45,46,47,48,50-heptaoxaheptacyclo[39.3.1.11,5.19,13.115,19.125,29.129,33]pentacont-23-en-3-yl] acetate is sourced from PubChem (CID 162923345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).