[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate

C47H57N7O14S — CID 136660852

About [(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate

[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate (PubChem CID 136660852) has the molecular formula C47H57N7O14S and a molecular weight of 976.07 g/mol. Its IUPAC name is [(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate
• PubChem CID: 136660852
• Molecular Formula: C47H57N7O14S
• Molecular Weight: 976.07 g/mol
• Exact Mass: 975.37
• IUPAC Name: [(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate
• SMILES: CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(CCN(CC(=O)Nc3ncc([N+](=O)[O-])s3)CC2)N=5)=N/C(=O)C(C)=CC=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/C47H57N7O14S/c1-21-11-10-12-22(2)44(62)50-36-35-34(51-47(52-35)14-16-53(17-15-47)20-29(56)49-45-48-19-30(69-45)54(63)64)31-32(40(36)60)39(59)26(6)42-33(31)43(61)46(8,68-42)66-18-13-28(65-9)23(3)41(67-27(7)55)25(5)38(58)24(4)37(21)57/h10-13,18-19,21,23-25,28,37-38,41,51,57-60H,14-17,20H2,1-9H3,(H,48,49,56)/b11-10?,18-13?,22-12?,50-36-/t21-,23+,24+,25+,28-,37-,38+,41+,46-/m0/s1
• InChIKey: KYTJQGBEGXEYLG-MLUUQIIFSA-N
• XLogP: 4.10
• TPSA: 294.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.07
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate?

The IUPAC name of [(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate (CID 136660852) is [(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate.

What is the SMILES notation for [(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate?

The canonical SMILES for [(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate is CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(CCN(CC(=O)Nc3ncc([N+](=O)[O-])s3)CC2)N=5)=N/C(=O)C(C)=CC=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,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate?

The InChIKey is KYTJQGBEGXEYLG-MLUUQIIFSA-N. The full InChI is InChI=1S/C47H57N7O14S/c1-21-11-10-12-22(2)44(62)50-36-35-34(51-47(52-35)14-16-53(17-15-47)20-29(56)49-45-48-19-30(69-45)54(63)64)31-32(40(36)60)39(59)26(6)42-33(31)43(61)46(8,68-42)66-18-13-28(65-9)23(3)41(67-27(7)55)25(5)38(58)24(4)37(21)57/h10-13,18-19,21,23-25,28,37-38,41,51,57-60H,14-17,20H2,1-9H3,(H,48,49,56)/b11-10?,18-13?,22-12?,50-36-/t21-,23+,24+,25+,28-,37-,38+,41+,46-/m0/s1.

What are the key properties of [(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate?

[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate has a molecular weight of 976.07 g/mol, XLogP of 4.10, 6 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl]-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate is sourced from PubChem (CID 136660852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).