[(2R,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate

C48H82N2O7Si2 — CID 91138507

About [(2R,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate

[(2R,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate (PubChem CID 91138507) has the molecular formula C48H82N2O7Si2 and a molecular weight of 855.36 g/mol. Its IUPAC name is [(2R,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate.

Molecular Properties

• Compound Name: [(2R,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
• PubChem CID: 91138507
• Molecular Formula: C48H82N2O7Si2
• Molecular Weight: 855.36 g/mol
• Exact Mass: 854.57
• IUPAC Name: [(2R,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
• SMILES: CC(C)=CC(=O)NC=CC(C)=C[C@@H](C)[C@H]1CC(C)=CC=CCC[C@@H](OC(N)=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C=C[C@H](O[Si](C)(C)C(C)(C)C)CCCC=CC(=O)O1
• InChI: InChI=1S/C48H82N2O7Si2/c1-34(2)31-45(51)50-30-29-39(10)32-40(11)44-33-38(9)23-19-17-21-25-42(55-47(49)53)43(57-59(35(3)4,36(5)6)37(7)8)28-27-41(56-58(15,16)48(12,13)14)24-20-18-22-26-46(52)54-44/h17,19,22-23,26-32,35-37,40-44H,18,20-21,24-25,33H2,1-16H3,(H2,49,53)(H,50,51)/t40-,41-,42-,43-,44-/m1/s1
• InChIKey: NSSJQQKSIZZYNG-HQZUZMDCSA-N
• XLogP: 12.46
• TPSA: 126.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.36
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate?

The IUPAC name of [(2R,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate (CID 91138507) is [(2R,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate.

What is the SMILES notation for [(2R,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate?

The canonical SMILES for [(2R,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate is CC(C)=CC(=O)NC=CC(C)=C[C@@H](C)[C@H]1CC(C)=CC=CCC[C@@H](OC(N)=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)C=C[C@H](O[Si](C)(C)C(C)(C)C)CCCC=CC(=O)O1.

What is the InChIKey of [(2R,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate?

The InChIKey is NSSJQQKSIZZYNG-HQZUZMDCSA-N. The full InChI is InChI=1S/C48H82N2O7Si2/c1-34(2)31-45(51)50-30-29-39(10)32-40(11)44-33-38(9)23-19-17-21-25-42(55-47(49)53)43(57-59(35(3)4,36(5)6)37(7)8)28-27-41(56-58(15,16)48(12,13)14)24-20-18-22-26-46(52)54-44/h17,19,22-23,26-32,35-37,40-44H,18,20-21,24-25,33H2,1-16H3,(H2,49,53)(H,50,51)/t40-,41-,42-,43-,44-/m1/s1.

What are the key properties of [(2R,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate?

[(2R,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate has a molecular weight of 855.36 g/mol, XLogP of 12.46, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,10R,11R,14R)-14-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2R)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-11-tri(propan-2-yl)silyloxy-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate is sourced from PubChem (CID 91138507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).