(1R,9S,12S,13R,14S,16S,17R,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14,18-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28,29-trioxa-4-azatetracyclo[22.3.1.116,19.04,9]nonacosane-2,3,10-trione

C49H85NO13Si — CID 10440835

About (1R,9S,12S,13R,14S,16S,17R,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14,18-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28,29-trioxa-4-azatetracyclo[22.3.1.116,19.04,9]nonacosane-2,3,10-trione

(1R,9S,12S,13R,14S,16S,17R,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14,18-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28,29-trioxa-4-azatetracyclo[22.3.1.116,19.04,9]nonacosane-2,3,10-trione (PubChem CID 10440835) has the molecular formula C49H85NO13Si and a molecular weight of 924.30 g/mol. Its IUPAC name is (1R,9S,12S,13R,14S,16S,17R,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14,18-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28,29-trioxa-4-azatetracyclo[22.3.1.116,19.04,9]nonacosane-2,3,10-trione.

Molecular Properties

• Compound Name: (1R,9S,12S,13R,14S,16S,17R,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14,18-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28,29-trioxa-4-azatetracyclo[22.3.1.116,19.04,9]nonacosane-2,3,10-trione
• PubChem CID: 10440835
• Molecular Formula: C49H85NO13Si
• Molecular Weight: 924.30 g/mol
• Exact Mass: 923.58
• IUPAC Name: (1R,9S,12S,13R,14S,16S,17R,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14,18-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28,29-trioxa-4-azatetracyclo[22.3.1.116,19.04,9]nonacosane-2,3,10-trione
• SMILES: CC[C@@H]1C(O)C2(C)C[C@H](C)C[C@H](OC)[C@H]3O[C@@](O)(C(=O)C(=O)N4CCCC[C@H]4C(=O)O[C@H](/C(C)=C/[C@@H]4CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)C4)[C@H](C)[C@@H](O)C[C@@H]1O2)[C@H](C)C[C@@H]3OC
• InChI: InChI=1S/C49H85NO13Si/c1-15-33-37-26-35(51)31(5)41(29(3)23-32-19-20-36(38(25-32)57-10)63-64(13,14)47(6,7)8)60-46(55)34-18-16-17-21-50(34)45(54)44(53)49(56)30(4)24-40(59-12)42(62-49)39(58-11)22-28(2)27-48(9,61-37)43(33)52/h23,28,30-43,51-52,56H,15-22,24-27H2,1-14H3/b29-23+/t28-,30-,31-,32+,33+,34+,35+,36-,37+,38-,39+,40+,41-,42-,43?,48?,49-/m1/s1
• InChIKey: QUGSWHXVBMFEIJ-IITJEHRTSA-N
• XLogP: 6.51
• TPSA: 179.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.30
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,13R,14S,16S,17R,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14,18-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28,29-trioxa-4-azatetracyclo[22.3.1.116,19.04,9]nonacosane-2,3,10-trione?

The IUPAC name of (1R,9S,12S,13R,14S,16S,17R,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14,18-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28,29-trioxa-4-azatetracyclo[22.3.1.116,19.04,9]nonacosane-2,3,10-trione (CID 10440835) is (1R,9S,12S,13R,14S,16S,17R,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14,18-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28,29-trioxa-4-azatetracyclo[22.3.1.116,19.04,9]nonacosane-2,3,10-trione.

What is the SMILES notation for (1R,9S,12S,13R,14S,16S,17R,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14,18-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28,29-trioxa-4-azatetracyclo[22.3.1.116,19.04,9]nonacosane-2,3,10-trione?

The canonical SMILES for (1R,9S,12S,13R,14S,16S,17R,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14,18-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28,29-trioxa-4-azatetracyclo[22.3.1.116,19.04,9]nonacosane-2,3,10-trione is CC[C@@H]1C(O)C2(C)C[C@H](C)C[C@H](OC)[C@H]3O[C@@](O)(C(=O)C(=O)N4CCCC[C@H]4C(=O)O[C@H](/C(C)=C/[C@@H]4CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)C4)[C@H](C)[C@@H](O)C[C@@H]1O2)[C@H](C)C[C@@H]3OC.

What is the InChIKey of (1R,9S,12S,13R,14S,16S,17R,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14,18-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28,29-trioxa-4-azatetracyclo[22.3.1.116,19.04,9]nonacosane-2,3,10-trione?

The InChIKey is QUGSWHXVBMFEIJ-IITJEHRTSA-N. The full InChI is InChI=1S/C49H85NO13Si/c1-15-33-37-26-35(51)31(5)41(29(3)23-32-19-20-36(38(25-32)57-10)63-64(13,14)47(6,7)8)60-46(55)34-18-16-17-21-50(34)45(54)44(53)49(56)30(4)24-40(59-12)42(62-49)39(58-11)22-28(2)27-48(9,61-37)43(33)52/h23,28,30-43,51-52,56H,15-22,24-27H2,1-14H3/b29-23+/t28-,30-,31-,32+,33+,34+,35+,36-,37+,38-,39+,40+,41-,42-,43?,48?,49-/m1/s1.

What are the key properties of (1R,9S,12S,13R,14S,16S,17R,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14,18-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28,29-trioxa-4-azatetracyclo[22.3.1.116,19.04,9]nonacosane-2,3,10-trione?

(1R,9S,12S,13R,14S,16S,17R,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14,18-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28,29-trioxa-4-azatetracyclo[22.3.1.116,19.04,9]nonacosane-2,3,10-trione has a molecular weight of 924.30 g/mol, XLogP of 6.51, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,13R,14S,16S,17R,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14,18-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28,29-trioxa-4-azatetracyclo[22.3.1.116,19.04,9]nonacosane-2,3,10-trione is sourced from PubChem (CID 10440835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).