tert-butyl (7S,9E,11R,13S,14R,15S,16S,17R,18S,19E,21E)-13-acetyloxy-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,3'-pyrrolidine]-1'-carboxylate

C47H62N4O13 — CID 135756195

About tert-butyl (7S,9E,11R,13S,14R,15S,16S,17R,18S,19E,21E)-13-acetyloxy-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,3'-pyrrolidine]-1'-carboxylate

tert-butyl (7S,9E,11R,13S,14R,15S,16S,17R,18S,19E,21E)-13-acetyloxy-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,3'-pyrrolidine]-1'-carboxylate (PubChem CID 135756195) has the molecular formula C47H62N4O13 and a molecular weight of 891.03 g/mol. Its IUPAC name is tert-butyl (7S,9E,11R,13S,14R,15S,16S,17R,18S,19E,21E)-13-acetyloxy-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (7S,9E,11R,13S,14R,15S,16S,17R,18S,19E,21E)-13-acetyloxy-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,3'-pyrrolidine]-1'-carboxylate
• PubChem CID: 135756195
• Molecular Formula: C47H62N4O13
• Molecular Weight: 891.03 g/mol
• Exact Mass: 890.43
• IUPAC Name: tert-butyl (7S,9E,11R,13S,14R,15S,16S,17R,18S,19E,21E)-13-acetyloxy-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,3'-pyrrolidine]-1'-carboxylate
• SMILES: CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(C(=O)OC(C)(C)C)C2)CN=5)NC(=O)/C(C)=C/C=C/[C@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H](OC(C)=O)C1C
• InChI: InChI=1S/C47H62N4O13/c1-22-14-13-15-23(2)43(58)49-35-34-33(50-47(20-48-34)17-18-51(21-47)44(59)64-45(8,9)10)30-31(39(35)56)38(55)27(6)41-32(30)42(57)46(11,63-41)61-19-16-29(60-12)24(3)40(62-28(7)52)26(5)37(54)25(4)36(22)53/h13-16,19,22,24-26,29,36-37,40,53-56H,17-18,20-21H2,1-12H3,(H,49,58)/b14-13+,19-16+,23-15+/t22-,24?,25-,26+,29+,36+,37-,40+,46-,47?/m0/s1
• InChIKey: LLFVSJKNHARNKC-NHOGOHHISA-N
• XLogP: 4.68
• TPSA: 235.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.03
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S,9E,11R,13S,14R,15S,16S,17R,18S,19E,21E)-13-acetyloxy-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,3'-pyrrolidine]-1'-carboxylate?

The IUPAC name of tert-butyl (7S,9E,11R,13S,14R,15S,16S,17R,18S,19E,21E)-13-acetyloxy-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,3'-pyrrolidine]-1'-carboxylate (CID 135756195) is tert-butyl (7S,9E,11R,13S,14R,15S,16S,17R,18S,19E,21E)-13-acetyloxy-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,3'-pyrrolidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl (7S,9E,11R,13S,14R,15S,16S,17R,18S,19E,21E)-13-acetyloxy-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,3'-pyrrolidine]-1'-carboxylate?

The canonical SMILES for tert-butyl (7S,9E,11R,13S,14R,15S,16S,17R,18S,19E,21E)-13-acetyloxy-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,3'-pyrrolidine]-1'-carboxylate is CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(C(=O)OC(C)(C)C)C2)CN=5)NC(=O)/C(C)=C/C=C/[C@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H](OC(C)=O)C1C.

What is the InChIKey of tert-butyl (7S,9E,11R,13S,14R,15S,16S,17R,18S,19E,21E)-13-acetyloxy-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,3'-pyrrolidine]-1'-carboxylate?

The InChIKey is LLFVSJKNHARNKC-NHOGOHHISA-N. The full InChI is InChI=1S/C47H62N4O13/c1-22-14-13-15-23(2)43(58)49-35-34-33(50-47(20-48-34)17-18-51(21-47)44(59)64-45(8,9)10)30-31(39(35)56)38(55)27(6)41-32(30)42(57)46(11,63-41)61-19-16-29(60-12)24(3)40(62-28(7)52)26(5)37(54)25(4)36(22)53/h13-16,19,22,24-26,29,36-37,40,53-56H,17-18,20-21H2,1-12H3,(H,49,58)/b14-13+,19-16+,23-15+/t22-,24?,25-,26+,29+,36+,37-,40+,46-,47?/m0/s1.

What are the key properties of tert-butyl (7S,9E,11R,13S,14R,15S,16S,17R,18S,19E,21E)-13-acetyloxy-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,3'-pyrrolidine]-1'-carboxylate?

tert-butyl (7S,9E,11R,13S,14R,15S,16S,17R,18S,19E,21E)-13-acetyloxy-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 891.03 g/mol, XLogP of 4.68, 2 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7S,9E,11R,13S,14R,15S,16S,17R,18S,19E,21E)-13-acetyloxy-2,15,17,33-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxospiro[8,34-dioxa-24,27,30-triazapentacyclo[23.7.1.14,7.05,32.026,31]tetratriaconta-1(32),2,4,9,19,21,25(33),26,30-nonaene-29,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 135756195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).