(3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one;but-2-enoic acid;(Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]but-2-enamide

C70H100N2O7Si2 — CID 158608808

About (3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one;but-2-enoic acid;(Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]but-2-enamide

(3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one;but-2-enoic acid;(Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]but-2-enamide (PubChem CID 158608808) has the molecular formula C70H100N2O7Si2 and a molecular weight of 1137.75 g/mol. Its IUPAC name is (3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one;but-2-enoic acid;(Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]but-2-enamide.

Molecular Properties

• Compound Name: (3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one;but-2-enoic acid;(Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]but-2-enamide
• PubChem CID: 158608808
• Molecular Formula: C70H100N2O7Si2
• Molecular Weight: 1137.75 g/mol
• Exact Mass: 1136.71
• IUPAC Name: (3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one;but-2-enoic acid;(Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]but-2-enamide
• SMILES: C/C=C\C[C@@H](C/C=C\CC(=O)[C@@H](N)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.C/C=C\C[C@@H](C/C=C\CC(=O)[C@@H](NC(=O)/C=C\C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CC=CC(=O)O
• InChI: InChI=1S/C35H49NO3Si.C31H45NO2Si.C4H6O2/c1-9-11-21-28(22-18-19-27-31(37)33(34(3,4)5)36-32(38)20-10-2)39-40(35(6,7)8,29-23-14-12-15-24-29)30-25-16-13-17-26-30;1-8-9-18-25(19-16-17-24-28(33)29(32)30(2,3)4)34-35(31(5,6)7,26-20-12-10-13-21-26)27-22-14-11-15-23-27;1-2-3-4(5)6/h9-20,23-26,28,33H,21-22,27H2,1-8H3,(H,36,38);8-17,20-23,25,29H,18-19,24,32H2,1-7H3;2-3H,1H3,(H,5,6)/b11-9-,19-18-,20-10-;9-8-,17-16-;/t28-,33+;25-,29+;/m00./s1
• InChIKey: HWOMAFHMTHKMMI-HULWQHMISA-N
• XLogP: 13.73
• TPSA: 145.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.75
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one;but-2-enoic acid;(Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]but-2-enamide?

The IUPAC name of (3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one;but-2-enoic acid;(Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]but-2-enamide (CID 158608808) is (3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one;but-2-enoic acid;(Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]but-2-enamide.

What is the SMILES notation for (3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one;but-2-enoic acid;(Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]but-2-enamide?

The canonical SMILES for (3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one;but-2-enoic acid;(Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]but-2-enamide is C/C=C\C[C@@H](C/C=C\CC(=O)[C@@H](N)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.C/C=C\C[C@@H](C/C=C\CC(=O)[C@@H](NC(=O)/C=C\C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CC=CC(=O)O.

What is the InChIKey of (3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one;but-2-enoic acid;(Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]but-2-enamide?

The InChIKey is HWOMAFHMTHKMMI-HULWQHMISA-N. The full InChI is InChI=1S/C35H49NO3Si.C31H45NO2Si.C4H6O2/c1-9-11-21-28(22-18-19-27-31(37)33(34(3,4)5)36-32(38)20-10-2)39-40(35(6,7)8,29-23-14-12-15-24-29)30-25-16-13-17-26-30;1-8-9-18-25(19-16-17-24-28(33)29(32)30(2,3)4)34-35(31(5,6)7,26-20-12-10-13-21-26)27-22-14-11-15-23-27;1-2-3-4(5)6/h9-20,23-26,28,33H,21-22,27H2,1-8H3,(H,36,38);8-17,20-23,25,29H,18-19,24,32H2,1-7H3;2-3H,1H3,(H,5,6)/b11-9-,19-18-,20-10-;9-8-,17-16-;/t28-,33+;25-,29+;/m00./s1.

What are the key properties of (3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one;but-2-enoic acid;(Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]but-2-enamide?

(3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one;but-2-enoic acid;(Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]but-2-enamide has a molecular weight of 1137.75 g/mol, XLogP of 13.73, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6Z,9S,11Z)-3-amino-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyltrideca-6,11-dien-4-one;but-2-enoic acid;(Z)-N-[(3S,6Z,9S,11Z)-9-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]but-2-enamide is sourced from PubChem (CID 158608808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).