(4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione;[(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoate

C71H130O12Si4 — CID 157239629

IUPAC(4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione;[(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoate
SMILESC=CC/C(C)=C\C[C@H](OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C)C(C)=O.CC(=O)[C@@H]1C/C=C(/C)C/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C37H68O6Si2.C34H62O6Si2/c1-19-21-26(3)23-24-30(29(6)38)41-32(39)25-31(42-44(15,16)35(7,8)9)37(13,14)34(40)28(5)33(27(4)22-20-2)43-45(17,18)36(10,11)12;1-23-18-17-19-24(2)30(40-42(15,16)33(8,9)10)25(3)31(37)34(11,12)28(39-41(13,14)32(5,6)7)22-29(36)38-27(21-20-23)26(4)35/h19-20,22-23,27-28,30-31,33H,1,21,24-25H2,2-18H3;17,19-20,24-25,27-28,30H,18,21-22H2,1-16H3/b22-20+,26-23-;19-17+,23-20-/t27-,28+,30-,31-,33-;24-,25+,27-,28-,30-/m00/s1
InChIKeyAVAZJWBSYCVUTB-GIQGIBLMSA-N
MW1288.15 g/mol
LogP18.84
Rot. Bonds23

About (4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione;[(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoate

(4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione;[(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoate (PubChem CID 157239629) has the molecular formula C71H130O12Si4 and a molecular weight of 1288.15 g/mol. Its IUPAC name is (4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione;[(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoate.

Molecular Properties

Compound Name(4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione;[(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoate
PubChem CID157239629
Molecular FormulaC71H130O12Si4
Molecular Weight1288.15 g/mol
Exact Mass1286.86
IUPAC Name(4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione;[(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoate
SMILESC=CC/C(C)=C\C[C@H](OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C)C(C)=O.CC(=O)[C@@H]1C/C=C(/C)C/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/C37H68O6Si2.C34H62O6Si2/c1-19-21-26(3)23-24-30(29(6)38)41-32(39)25-31(42-44(15,16)35(7,8)9)37(13,14)34(40)28(5)33(27(4)22-20-2)43-45(17,18)36(10,11)12;1-23-18-17-19-24(2)30(40-42(15,16)33(8,9)10)25(3)31(37)34(11,12)28(39-41(13,14)32(5,6)7)22-29(36)38-27(21-20-23)26(4)35/h19-20,22-23,27-28,30-31,33H,1,21,24-25H2,2-18H3;17,19-20,24-25,27-28,30H,18,21-22H2,1-16H3/b22-20+,26-23-;19-17+,23-20-/t27-,28+,30-,31-,33-;24-,25+,27-,28-,30-/m00/s1
InChIKeyAVAZJWBSYCVUTB-GIQGIBLMSA-N
XLogP18.84
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001288.15
LogP ≤ 518.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione;[(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione;[(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoate?
The IUPAC name of (4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione;[(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoate (CID 157239629) is (4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione;[(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoate.
What is the SMILES notation for (4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione;[(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoate?
The canonical SMILES for (4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione;[(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoate is C=CC/C(C)=C\C[C@H](OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C/C)C(C)=O.CC(=O)[C@@H]1C/C=C(/C)C/C=C/[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1.
What is the InChIKey of (4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione;[(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoate?
The InChIKey is AVAZJWBSYCVUTB-GIQGIBLMSA-N. The full InChI is InChI=1S/C37H68O6Si2.C34H62O6Si2/c1-19-21-26(3)23-24-30(29(6)38)41-32(39)25-31(42-44(15,16)35(7,8)9)37(13,14)34(40)28(5)33(27(4)22-20-2)43-45(17,18)36(10,11)12;1-23-18-17-19-24(2)30(40-42(15,16)33(8,9)10)25(3)31(37)34(11,12)28(39-41(13,14)32(5,6)7)22-29(36)38-27(21-20-23)26(4)35/h19-20,22-23,27-28,30-31,33H,1,21,24-25H2,2-18H3;17,19-20,24-25,27-28,30H,18,21-22H2,1-16H3/b22-20+,26-23-;19-17+,23-20-/t27-,28+,30-,31-,33-;24-,25+,27-,28-,30-/m00/s1.
What are the key properties of (4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione;[(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoate?
(4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione;[(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoate has a molecular weight of 1288.15 g/mol, XLogP of 18.84, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,10E,13Z,16S)-16-acetyl-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-10,13-diene-2,6-dione;[(3S,5Z)-6-methyl-2-oxonona-5,8-dien-3-yl] (E,3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoate is sourced from PubChem (CID 157239629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).