(3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8,10-bis[[diethyl(propan-2-yl)silyl]oxy]-9-ethyl-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one

C61H112O10Si3 — CID 11007667

IUPAC(3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8,10-bis[[diethyl(propan-2-yl)silyl]oxy]-9-ethyl-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
SMILESC/C=C/[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@H](CC(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O[Si](CC)(CC)C(C)C)[C@@H](CC)[C@@H](O[Si](CC)(CC)C(C)C)[C@H](C)C/C(C)=C/C=C/[C@@H]2OC)[C@@H]1C
InChIInChI=1S/C61H112O10Si3/c1-26-33-51-47(16)53(69-74(68-51,60(18,19)20)61(21,22)23)39-50(62)46(15)55(63)48(17)58-52(65-24)35-32-34-42(11)36-44(13)56(70-72(28-3,29-4)40(7)8)49(27-2)57(71-73(30-5,31-6)41(9)10)45(14)37-43(12)38-54(66-25)59(64)67-58/h26,32-35,37-38,40-41,44-49,51-53,55-58,63H,27-31,36,39H2,1-25H3/b33-26+,35-32+,42-34+,43-37+,54-38-/t44-,45-,46-,47-,48+,49+,51-,52+,53-,55+,56+,57-,58-/m1/s1
InChIKeyRTJIIBLIJMQHLI-CAICCSKJSA-N
MW1089.81 g/mol
LogP15.79
Rot. Bonds20

About (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8,10-bis[[diethyl(propan-2-yl)silyl]oxy]-9-ethyl-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one

(3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8,10-bis[[diethyl(propan-2-yl)silyl]oxy]-9-ethyl-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one (PubChem CID 11007667) has the molecular formula C61H112O10Si3 and a molecular weight of 1089.81 g/mol. Its IUPAC name is (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8,10-bis[[diethyl(propan-2-yl)silyl]oxy]-9-ethyl-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one.

Molecular Properties

Compound Name(3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8,10-bis[[diethyl(propan-2-yl)silyl]oxy]-9-ethyl-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
PubChem CID11007667
Molecular FormulaC61H112O10Si3
Molecular Weight1089.81 g/mol
Exact Mass1088.76
IUPAC Name(3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8,10-bis[[diethyl(propan-2-yl)silyl]oxy]-9-ethyl-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
SMILESC/C=C/[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@H](CC(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O[Si](CC)(CC)C(C)C)[C@@H](CC)[C@@H](O[Si](CC)(CC)C(C)C)[C@H](C)C/C(C)=C/C=C/[C@@H]2OC)[C@@H]1C
InChIInChI=1S/C61H112O10Si3/c1-26-33-51-47(16)53(69-74(68-51,60(18,19)20)61(21,22)23)39-50(62)46(15)55(63)48(17)58-52(65-24)35-32-34-42(11)36-44(13)56(70-72(28-3,29-4)40(7)8)49(27-2)57(71-73(30-5,31-6)41(9)10)45(14)37-43(12)38-54(66-25)59(64)67-58/h26,32-35,37-38,40-41,44-49,51-53,55-58,63H,27-31,36,39H2,1-25H3/b33-26+,35-32+,42-34+,43-37+,54-38-/t44-,45-,46-,47-,48+,49+,51-,52+,53-,55+,56+,57-,58-/m1/s1
InChIKeyRTJIIBLIJMQHLI-CAICCSKJSA-N
XLogP15.79
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.81
LogP ≤ 515.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8,10-bis[[diethyl(propan-2-yl)silyl]oxy]-9-ethyl-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one with MolForge

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Related Compounds

(3E,5E,7R,8R,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 164615334
(3E,5E,7R,8R,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S,6E,8E)-3-hydroxy-4,8,10-trimethyl-5-oxoundeca-6,8-dien-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 164617822
(3E,5E,7R,8S,9S,11E,13E,15S)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 13535455
(3Z,5E,7R,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,5R,6R)-2-hydroxy-5-methyl-4-oxo-6-propan-2-yloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraene-2,8-dione
CID 10746418
Bafilomycin D
CID 6438812
Micromonospolide C
CID 21593294
(3E,5E,7R,8S,9R,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 51032553
16-(3,9-Dihydroxy-4,8-dimethyl-5-oxotetradeca-6,10,12-trien-2-yl)-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 73809781
CID 139584051
CID 139584051
(2S,3R,4S)-3-Hydroxy-4-((4E,6E,12E,14Z)-(2R,3S,9S,10S,11R)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)-2-methyl-pentanoic acid
CID 9848597
(2S,3R,4S)-4-((4E,6E,12E,14Z)-(2R,3S,9S,11R)-3,15-Dimethoxy-7,9,11,13-tetramethyl-10,16-dioxo-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)-3-hydroxy-2-methyl-pentanoic acid methyl ester
CID 10649263
(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,5R,6R)-2-hydroxy-5-methyl-4-oxo-6-propan-2-yloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 10908281

Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8,10-bis[[diethyl(propan-2-yl)silyl]oxy]-9-ethyl-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one?
The IUPAC name of (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8,10-bis[[diethyl(propan-2-yl)silyl]oxy]-9-ethyl-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one (CID 11007667) is (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8,10-bis[[diethyl(propan-2-yl)silyl]oxy]-9-ethyl-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one.
What is the SMILES notation for (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8,10-bis[[diethyl(propan-2-yl)silyl]oxy]-9-ethyl-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one?
The canonical SMILES for (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8,10-bis[[diethyl(propan-2-yl)silyl]oxy]-9-ethyl-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one is C/C=C/[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@H](CC(=O)[C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O[Si](CC)(CC)C(C)C)[C@@H](CC)[C@@H](O[Si](CC)(CC)C(C)C)[C@H](C)C/C(C)=C/C=C/[C@@H]2OC)[C@@H]1C.
What is the InChIKey of (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8,10-bis[[diethyl(propan-2-yl)silyl]oxy]-9-ethyl-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one?
The InChIKey is RTJIIBLIJMQHLI-CAICCSKJSA-N. The full InChI is InChI=1S/C61H112O10Si3/c1-26-33-51-47(16)53(69-74(68-51,60(18,19)20)61(21,22)23)39-50(62)46(15)55(63)48(17)58-52(65-24)35-32-34-42(11)36-44(13)56(70-72(28-3,29-4)40(7)8)49(27-2)57(71-73(30-5,31-6)41(9)10)45(14)37-43(12)38-54(66-25)59(64)67-58/h26,32-35,37-38,40-41,44-49,51-53,55-58,63H,27-31,36,39H2,1-25H3/b33-26+,35-32+,42-34+,43-37+,54-38-/t44-,45-,46-,47-,48+,49+,51-,52+,53-,55+,56+,57-,58-/m1/s1.
What are the key properties of (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8,10-bis[[diethyl(propan-2-yl)silyl]oxy]-9-ethyl-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one?
(3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8,10-bis[[diethyl(propan-2-yl)silyl]oxy]-9-ethyl-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one has a molecular weight of 1089.81 g/mol, XLogP of 15.79, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,7R,8R,9S,10S,11R,13E,15E,17S,18R)-18-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-[(E)-prop-1-enyl]-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8,10-bis[[diethyl(propan-2-yl)silyl]oxy]-9-ethyl-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one is sourced from PubChem (CID 11007667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).