(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

C50H90O9Si2 — CID 10909128

IUPAC(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESCC[Si](CC)(O[C@@H]1[C@H](C)/C=C(C)/C=C(\OC)C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)C[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)O[C@H](C(C)C)[C@H]2C)[C@@H](OC)/C=C/C=C(\C)C[C@@H]1C)C(C)C
InChIInChI=1S/C50H90O9Si2/c1-22-60(23-2,32(5)6)58-46-35(9)27-33(7)25-24-26-41(54-20)47(56-48(53)43(55-21)29-34(8)28-36(46)10)39(13)44(52)37(11)40(51)30-42-38(12)45(31(3)4)59-61(57-42,49(14,15)16)50(17,18)19/h24-26,28-29,31-32,35-39,41-42,44-47,52H,22-23,27,30H2,1-21H3/b26-24+,33-25+,34-28+,43-29-/t35-,36+,37+,38-,39-,41-,42+,44-,45+,46-,47+/m0/s1
InChIKeyJAMBBAIAXZSNIW-QILZCHTHSA-N
MW891.43 g/mol
LogP12.06
Rot. Bonds14

About (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 10909128) has the molecular formula C50H90O9Si2 and a molecular weight of 891.43 g/mol. Its IUPAC name is (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

Compound Name(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
PubChem CID10909128
Molecular FormulaC50H90O9Si2
Molecular Weight891.43 g/mol
Exact Mass890.61
IUPAC Name(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESCC[Si](CC)(O[C@@H]1[C@H](C)/C=C(C)/C=C(\OC)C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)C[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)O[C@H](C(C)C)[C@H]2C)[C@@H](OC)/C=C/C=C(\C)C[C@@H]1C)C(C)C
InChIInChI=1S/C50H90O9Si2/c1-22-60(23-2,32(5)6)58-46-35(9)27-33(7)25-24-26-41(54-20)47(56-48(53)43(55-21)29-34(8)28-36(46)10)39(13)44(52)37(11)40(51)30-42-38(12)45(31(3)4)59-61(57-42,49(14,15)16)50(17,18)19/h24-26,28-29,31-32,35-39,41-42,44-47,52H,22-23,27,30H2,1-21H3/b26-24+,33-25+,34-28+,43-29-/t35-,36+,37+,38-,39-,41-,42+,44-,45+,46-,47+/m0/s1
InChIKeyJAMBBAIAXZSNIW-QILZCHTHSA-N
XLogP12.06
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.43
LogP ≤ 512.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The IUPAC name of (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 10909128) is (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.
What is the SMILES notation for (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The canonical SMILES for (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is CC[Si](CC)(O[C@@H]1[C@H](C)/C=C(C)/C=C(\OC)C(=O)O[C@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)C[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)O[C@H](C(C)C)[C@H]2C)[C@@H](OC)/C=C/C=C(\C)C[C@@H]1C)C(C)C.
What is the InChIKey of (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The InChIKey is JAMBBAIAXZSNIW-QILZCHTHSA-N. The full InChI is InChI=1S/C50H90O9Si2/c1-22-60(23-2,32(5)6)58-46-35(9)27-33(7)25-24-26-41(54-20)47(56-48(53)43(55-21)29-34(8)28-36(46)10)39(13)44(52)37(11)40(51)30-42-38(12)45(31(3)4)59-61(57-42,49(14,15)16)50(17,18)19/h24-26,28-29,31-32,35-39,41-42,44-47,52H,22-23,27,30H2,1-21H3/b26-24+,33-25+,34-28+,43-29-/t35-,36+,37+,38-,39-,41-,42+,44-,45+,46-,47+/m0/s1.
What are the key properties of (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 891.43 g/mol, XLogP of 12.06, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 10909128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).