tert-butyl (1R,3R,7R,10R,11R,21R,27S,28R,29R,30R)-21-[(2S,3R)-4-amino-2,3-dimethylbutyl]-11,29-dihydroxy-11,30-dimethyl-20-oxo-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-ene-24-carboxylate

C44H71NO10 — CID 177463723

About tert-butyl (1R,3R,7R,10R,11R,21R,27S,28R,29R,30R)-21-[(2S,3R)-4-amino-2,3-dimethylbutyl]-11,29-dihydroxy-11,30-dimethyl-20-oxo-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-ene-24-carboxylate

tert-butyl (1R,3R,7R,10R,11R,21R,27S,28R,29R,30R)-21-[(2S,3R)-4-amino-2,3-dimethylbutyl]-11,29-dihydroxy-11,30-dimethyl-20-oxo-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-ene-24-carboxylate (PubChem CID 177463723) has the molecular formula C44H71NO10 and a molecular weight of 774.05 g/mol. Its IUPAC name is tert-butyl (1R,3R,7R,10R,11R,21R,27S,28R,29R,30R)-21-[(2S,3R)-4-amino-2,3-dimethylbutyl]-11,29-dihydroxy-11,30-dimethyl-20-oxo-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-ene-24-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3R,7R,10R,11R,21R,27S,28R,29R,30R)-21-[(2S,3R)-4-amino-2,3-dimethylbutyl]-11,29-dihydroxy-11,30-dimethyl-20-oxo-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-ene-24-carboxylate
• PubChem CID: 177463723
• Molecular Formula: C44H71NO10
• Molecular Weight: 774.05 g/mol
• Exact Mass: 773.51
• IUPAC Name: tert-butyl (1R,3R,7R,10R,11R,21R,27S,28R,29R,30R)-21-[(2S,3R)-4-amino-2,3-dimethylbutyl]-11,29-dihydroxy-11,30-dimethyl-20-oxo-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-ene-24-carboxylate
• SMILES: C[C@@H]1C[C@@]23C[C@H]4CCC[C@@]5(CC[C@@]6(OC(CCCCCC(=O)[C@@]7(C[C@H](C)[C@@H](C)CN)CCC(C(=O)OC(C)(C)C)=CC7[C@H](O2)[C@H](O3)[C@@H]1O)CC[C@@]6(C)O)O5)O4
• InChI: InChI=1S/C44H71NO10/c1-27(29(3)26-45)23-41-19-15-30(38(48)54-39(4,5)6)22-33(41)36-37-35(47)28(2)24-43(52-36,53-37)25-32-13-11-17-42(50-32)20-21-44(55-42)40(7,49)18-16-31(51-44)12-9-8-10-14-34(41)46/h22,27-29,31-33,35-37,47,49H,8-21,23-26,45H2,1-7H3/t27-,28+,29-,31?,32+,33?,35+,36-,37+,40+,41+,42+,43+,44+/m0/s1
• InChIKey: AIKVZCQCWWTGNJ-SSRDLDNSSA-N
• XLogP: 6.78
• TPSA: 156.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.05
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3R,7R,10R,11R,21R,27S,28R,29R,30R)-21-[(2S,3R)-4-amino-2,3-dimethylbutyl]-11,29-dihydroxy-11,30-dimethyl-20-oxo-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-ene-24-carboxylate?

The IUPAC name of tert-butyl (1R,3R,7R,10R,11R,21R,27S,28R,29R,30R)-21-[(2S,3R)-4-amino-2,3-dimethylbutyl]-11,29-dihydroxy-11,30-dimethyl-20-oxo-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-ene-24-carboxylate (CID 177463723) is tert-butyl (1R,3R,7R,10R,11R,21R,27S,28R,29R,30R)-21-[(2S,3R)-4-amino-2,3-dimethylbutyl]-11,29-dihydroxy-11,30-dimethyl-20-oxo-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-ene-24-carboxylate.

What is the SMILES notation for tert-butyl (1R,3R,7R,10R,11R,21R,27S,28R,29R,30R)-21-[(2S,3R)-4-amino-2,3-dimethylbutyl]-11,29-dihydroxy-11,30-dimethyl-20-oxo-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-ene-24-carboxylate?

The canonical SMILES for tert-butyl (1R,3R,7R,10R,11R,21R,27S,28R,29R,30R)-21-[(2S,3R)-4-amino-2,3-dimethylbutyl]-11,29-dihydroxy-11,30-dimethyl-20-oxo-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-ene-24-carboxylate is C[C@@H]1C[C@@]23C[C@H]4CCC[C@@]5(CC[C@@]6(OC(CCCCCC(=O)[C@@]7(C[C@H](C)[C@@H](C)CN)CCC(C(=O)OC(C)(C)C)=CC7[C@H](O2)[C@H](O3)[C@@H]1O)CC[C@@]6(C)O)O5)O4.

What is the InChIKey of tert-butyl (1R,3R,7R,10R,11R,21R,27S,28R,29R,30R)-21-[(2S,3R)-4-amino-2,3-dimethylbutyl]-11,29-dihydroxy-11,30-dimethyl-20-oxo-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-ene-24-carboxylate?

The InChIKey is AIKVZCQCWWTGNJ-SSRDLDNSSA-N. The full InChI is InChI=1S/C44H71NO10/c1-27(29(3)26-45)23-41-19-15-30(38(48)54-39(4,5)6)22-33(41)36-37-35(47)28(2)24-43(52-36,53-37)25-32-13-11-17-42(50-32)20-21-44(55-42)40(7,49)18-16-31(51-44)12-9-8-10-14-34(41)46/h22,27-29,31-33,35-37,47,49H,8-21,23-26,45H2,1-7H3/t27-,28+,29-,31?,32+,33?,35+,36-,37+,40+,41+,42+,43+,44+/m0/s1.

What are the key properties of tert-butyl (1R,3R,7R,10R,11R,21R,27S,28R,29R,30R)-21-[(2S,3R)-4-amino-2,3-dimethylbutyl]-11,29-dihydroxy-11,30-dimethyl-20-oxo-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-ene-24-carboxylate?

tert-butyl (1R,3R,7R,10R,11R,21R,27S,28R,29R,30R)-21-[(2S,3R)-4-amino-2,3-dimethylbutyl]-11,29-dihydroxy-11,30-dimethyl-20-oxo-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-ene-24-carboxylate has a molecular weight of 774.05 g/mol, XLogP of 6.78, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3R,7R,10R,11R,21R,27S,28R,29R,30R)-21-[(2S,3R)-4-amino-2,3-dimethylbutyl]-11,29-dihydroxy-11,30-dimethyl-20-oxo-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-ene-24-carboxylate is sourced from PubChem (CID 177463723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).