[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-acetyl-29-benzyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate

C49H58N2O12 — CID 10395829

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-acetyl-29-benzyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-acetyl-29-benzyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate (PubChem CID 10395829) has the molecular formula C49H58N2O12 and a molecular weight of 867.00 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-acetyl-29-benzyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-acetyl-29-benzyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate
• PubChem CID: 10395829
• Molecular Formula: C49H58N2O12
• Molecular Weight: 867.00 g/mol
• Exact Mass: 866.40
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-acetyl-29-benzyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(C(C)=O)c(C)n(Cc6ccccc6)c5c4c3C2=O)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)[C@@H]1C
• InChI: InChI=1S/C49H58N2O12/c1-23-16-15-17-24(2)48(59)50-39-36-34(30(8)52)29(7)51(22-32-18-13-12-14-19-32)40(36)35-37(44(39)57)43(56)28(6)46-38(35)47(58)49(10,63-46)61-21-20-33(60-11)25(3)45(62-31(9)53)27(5)42(55)26(4)41(23)54/h12-21,23,25-27,33,41-42,45,54-57H,22H2,1-11H3,(H,50,59)/b16-15+,21-20+,24-17-/t23-,25+,26+,27+,33-,41-,42+,45+,49-/m0/s1
• InChIKey: WZZDLFNJNLVEDY-XKOQTCMRSA-N
• XLogP: 7.56
• TPSA: 203.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.00
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-acetyl-29-benzyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-acetyl-29-benzyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate (CID 10395829) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-acetyl-29-benzyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-acetyl-29-benzyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-acetyl-29-benzyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(C(C)=O)c(C)n(Cc6ccccc6)c5c4c3C2=O)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)[C@@H]1C.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-acetyl-29-benzyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate?

The InChIKey is WZZDLFNJNLVEDY-XKOQTCMRSA-N. The full InChI is InChI=1S/C49H58N2O12/c1-23-16-15-17-24(2)48(59)50-39-36-34(30(8)52)29(7)51(22-32-18-13-12-14-19-32)40(36)35-37(44(39)57)43(56)28(6)46-38(35)47(58)49(10,63-46)61-21-20-33(60-11)25(3)45(62-31(9)53)27(5)42(55)26(4)41(23)54/h12-21,23,25-27,33,41-42,45,54-57H,22H2,1-11H3,(H,50,59)/b16-15+,21-20+,24-17-/t23-,25+,26+,27+,33-,41-,42+,45+,49-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-acetyl-29-benzyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate?

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-acetyl-29-benzyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate has a molecular weight of 867.00 g/mol, XLogP of 7.56, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-acetyl-29-benzyl-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,28-octamethyl-6,23-dioxo-8,33-dioxa-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),27-nonaen-13-yl] acetate is sourced from PubChem (CID 10395829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).