N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide;(2S)-2-[(E,2S)-4-iodopent-3-en-2-yl]-5-methyl-2,3-dihydropyran-6-one

C93H124Cl2IN3O10Si2 — CID 123275526

IUPACN-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide;(2S)-2-[(E,2S)-4-iodopent-3-en-2-yl]-5-methyl-2,3-dihydropyran-6-one
SMILESC#CCCC(=O)N[C@H](C(=O)C/C=C\C[C@H](C/C=C(\C)Cl)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(C)C.CC1=CC[C@@H]([C@@H](C)/C=C(\C)C#CCCC(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)(C)C)OC1=O.CC1=CC[C@@H]([C@@H](C)/C=C(\C)I)OC1=O
InChIInChI=1S/C46H61ClN2O5Si.C36H48ClNO3Si.C11H15IO2/c1-33(32-35(3)40-30-27-34(2)44(52)53-40)20-17-18-26-41(50)49-42(45(5,6)7)43(51)48-31-19-21-37(29-28-36(4)47)54-55(46(8,9)10,38-22-13-11-14-23-38)39-24-15-12-16-25-39;1-9-10-25-33(40)38-34(35(3,4)5)32(39)24-18-17-19-29(27-26-28(2)37)41-42(36(6,7)8,30-20-13-11-14-21-30)31-22-15-12-16-23-31;1-7-4-5-10(14-11(7)13)8(2)6-9(3)12/h11-16,19,22-25,27-28,31-32,35,37,40,42H,18,21,26,29-30H2,1-10H3,(H,48,51)(H,49,50);1,11-18,20-23,26,29,34H,10,19,24-25,27H2,2-8H3,(H,38,40);4,6,8,10H,5H2,1-3H3/b31-19-,33-32+,36-28+;18-17-,28-26+;9-6+/t35-,37+,40-,42+;29-,34-;8-,10-/m010/s1
InChIKeyXWNLFHIODBWMMQ-CFSAEUCPSA-N
MW1698.01 g/mol
LogP19.18
Rot. Bonds31

About N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide;(2S)-2-[(E,2S)-4-iodopent-3-en-2-yl]-5-methyl-2,3-dihydropyran-6-one

N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide;(2S)-2-[(E,2S)-4-iodopent-3-en-2-yl]-5-methyl-2,3-dihydropyran-6-one (PubChem CID 123275526) has the molecular formula C93H124Cl2IN3O10Si2 and a molecular weight of 1698.01 g/mol. Its IUPAC name is N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide;(2S)-2-[(E,2S)-4-iodopent-3-en-2-yl]-5-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound NameN-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide;(2S)-2-[(E,2S)-4-iodopent-3-en-2-yl]-5-methyl-2,3-dihydropyran-6-one
PubChem CID123275526
Molecular FormulaC93H124Cl2IN3O10Si2
Molecular Weight1698.01 g/mol
Exact Mass1695.72
IUPAC NameN-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide;(2S)-2-[(E,2S)-4-iodopent-3-en-2-yl]-5-methyl-2,3-dihydropyran-6-one
SMILESC#CCCC(=O)N[C@H](C(=O)C/C=C\C[C@H](C/C=C(\C)Cl)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(C)C.CC1=CC[C@@H]([C@@H](C)/C=C(\C)C#CCCC(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)(C)C)OC1=O.CC1=CC[C@@H]([C@@H](C)/C=C(\C)I)OC1=O
InChIInChI=1S/C46H61ClN2O5Si.C36H48ClNO3Si.C11H15IO2/c1-33(32-35(3)40-30-27-34(2)44(52)53-40)20-17-18-26-41(50)49-42(45(5,6)7)43(51)48-31-19-21-37(29-28-36(4)47)54-55(46(8,9)10,38-22-13-11-14-23-38)39-24-15-12-16-25-39;1-9-10-25-33(40)38-34(35(3,4)5)32(39)24-18-17-19-29(27-26-28(2)37)41-42(36(6,7)8,30-20-13-11-14-21-30)31-22-15-12-16-23-31;1-7-4-5-10(14-11(7)13)8(2)6-9(3)12/h11-16,19,22-25,27-28,31-32,35,37,40,42H,18,21,26,29-30H2,1-10H3,(H,48,51)(H,49,50);1,11-18,20-23,26,29,34H,10,19,24-25,27H2,2-8H3,(H,38,40);4,6,8,10H,5H2,1-3H3/b31-19-,33-32+,36-28+;18-17-,28-26+;9-6+/t35-,37+,40-,42+;29-,34-;8-,10-/m010/s1
InChIKeyXWNLFHIODBWMMQ-CFSAEUCPSA-N
XLogP19.18
TPSA175.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001698.01
LogP ≤ 519.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide;(2S)-2-[(E,2S)-4-iodopent-3-en-2-yl]-5-methyl-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide;(2S)-2-[(E,2S)-4-iodopent-3-en-2-yl]-5-methyl-2,3-dihydropyran-6-one?
The IUPAC name of N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide;(2S)-2-[(E,2S)-4-iodopent-3-en-2-yl]-5-methyl-2,3-dihydropyran-6-one (CID 123275526) is N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide;(2S)-2-[(E,2S)-4-iodopent-3-en-2-yl]-5-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide;(2S)-2-[(E,2S)-4-iodopent-3-en-2-yl]-5-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide;(2S)-2-[(E,2S)-4-iodopent-3-en-2-yl]-5-methyl-2,3-dihydropyran-6-one is C#CCCC(=O)N[C@H](C(=O)C/C=C\C[C@H](C/C=C(\C)Cl)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)(C)C.CC1=CC[C@@H]([C@@H](C)/C=C(\C)C#CCCC(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)(C)C)OC1=O.CC1=CC[C@@H]([C@@H](C)/C=C(\C)I)OC1=O.
What is the InChIKey of N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide;(2S)-2-[(E,2S)-4-iodopent-3-en-2-yl]-5-methyl-2,3-dihydropyran-6-one?
The InChIKey is XWNLFHIODBWMMQ-CFSAEUCPSA-N. The full InChI is InChI=1S/C46H61ClN2O5Si.C36H48ClNO3Si.C11H15IO2/c1-33(32-35(3)40-30-27-34(2)44(52)53-40)20-17-18-26-41(50)49-42(45(5,6)7)43(51)48-31-19-21-37(29-28-36(4)47)54-55(46(8,9)10,38-22-13-11-14-23-38)39-24-15-12-16-25-39;1-9-10-25-33(40)38-34(35(3,4)5)32(39)24-18-17-19-29(27-26-28(2)37)41-42(36(6,7)8,30-20-13-11-14-21-30)31-22-15-12-16-23-31;1-7-4-5-10(14-11(7)13)8(2)6-9(3)12/h11-16,19,22-25,27-28,31-32,35,37,40,42H,18,21,26,29-30H2,1-10H3,(H,48,51)(H,49,50);1,11-18,20-23,26,29,34H,10,19,24-25,27H2,2-8H3,(H,38,40);4,6,8,10H,5H2,1-3H3/b31-19-,33-32+,36-28+;18-17-,28-26+;9-6+/t35-,37+,40-,42+;29-,34-;8-,10-/m010/s1.
What are the key properties of N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide;(2S)-2-[(E,2S)-4-iodopent-3-en-2-yl]-5-methyl-2,3-dihydropyran-6-one?
N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide;(2S)-2-[(E,2S)-4-iodopent-3-en-2-yl]-5-methyl-2,3-dihydropyran-6-one has a molecular weight of 1698.01 g/mol, XLogP of 19.18, 31 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6Z,9R,11E)-9-[tert-butyl(diphenyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-4-ynamide;(E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide;(2S)-2-[(E,2S)-4-iodopent-3-en-2-yl]-5-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 123275526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).