[(7S,9E,11S,13S,14R,15S,16S,17R,18S,19E,21E)-1'-benzyl-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]-13-yl] acetate

C49H60N4O11 — CID 135756239

About [(7S,9E,11S,13S,14R,15S,16S,17R,18S,19E,21E)-1'-benzyl-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]-13-yl] acetate

[(7S,9E,11S,13S,14R,15S,16S,17R,18S,19E,21E)-1'-benzyl-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]-13-yl] acetate (PubChem CID 135756239) has the molecular formula C49H60N4O11 and a molecular weight of 881.04 g/mol. Its IUPAC name is [(7S,9E,11S,13S,14R,15S,16S,17R,18S,19E,21E)-1'-benzyl-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]-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,13S,14R,15S,16S,17R,18S,19E,21E)-1'-benzyl-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]-13-yl] acetate
• PubChem CID: 135756239
• Molecular Formula: C49H60N4O11
• Molecular Weight: 881.04 g/mol
• Exact Mass: 880.43
• IUPAC Name: [(7S,9E,11S,13S,14R,15S,16S,17R,18S,19E,21E)-1'-benzyl-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]-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(Cc3ccccc3)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/C49H60N4O11/c1-25-14-13-15-26(2)47(60)51-39-38-37(52-49(23-50-38)19-20-53(24-49)22-32-16-11-10-12-17-32)34-35(43(39)58)42(57)30(6)45-36(34)46(59)48(8,64-45)62-21-18-33(61-9)27(3)44(63-31(7)54)29(5)41(56)28(4)40(25)55/h10-18,21,25,27-29,33,40-41,44,55-58H,19-20,22-24H2,1-9H3,(H,51,60)/b14-13+,21-18+,26-15+/t25-,27?,28-,29+,33-,40+,41-,44+,48-,49?/m0/s1
• InChIKey: KLQRLBIQYYRXBW-BNSXNBMWSA-N
• XLogP: 4.95
• TPSA: 209.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.04
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,13S,14R,15S,16S,17R,18S,19E,21E)-1'-benzyl-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]-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,13S,14R,15S,16S,17R,18S,19E,21E)-1'-benzyl-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]-13-yl] acetate (CID 135756239) is [(7S,9E,11S,13S,14R,15S,16S,17R,18S,19E,21E)-1'-benzyl-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]-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,13S,14R,15S,16S,17R,18S,19E,21E)-1'-benzyl-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]-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,13S,14R,15S,16S,17R,18S,19E,21E)-1'-benzyl-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]-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(Cc3ccccc3)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 [(7S,9E,11S,13S,14R,15S,16S,17R,18S,19E,21E)-1'-benzyl-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]-13-yl] acetate?

The InChIKey is KLQRLBIQYYRXBW-BNSXNBMWSA-N. The full InChI is InChI=1S/C49H60N4O11/c1-25-14-13-15-26(2)47(60)51-39-38-37(52-49(23-50-38)19-20-53(24-49)22-32-16-11-10-12-17-32)34-35(43(39)58)42(57)30(6)45-36(34)46(59)48(8,64-45)62-21-18-33(61-9)27(3)44(63-31(7)54)29(5)41(56)28(4)40(25)55/h10-18,21,25,27-29,33,40-41,44,55-58H,19-20,22-24H2,1-9H3,(H,51,60)/b14-13+,21-18+,26-15+/t25-,27?,28-,29+,33-,40+,41-,44+,48-,49?/m0/s1.

What are the key properties of [(7S,9E,11S,13S,14R,15S,16S,17R,18S,19E,21E)-1'-benzyl-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]-13-yl] acetate?

[(7S,9E,11S,13S,14R,15S,16S,17R,18S,19E,21E)-1'-benzyl-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]-13-yl] acetate has a molecular weight of 881.04 g/mol, XLogP of 4.95, 4 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,13S,14R,15S,16S,17R,18S,19E,21E)-1'-benzyl-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]-13-yl] acetate is sourced from PubChem (CID 135756239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).