[(7S,11R,12R,13S,14S,15S,16S,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,32-dioxa-24,31-diazapentacyclo[21.5.3.14,7.05,28.026,30]dotriaconta-1(28),2,4,9,19,21,23,25,30-nonaen-13-yl] acetate

C38H44N2O11 — CID 125124487

About [(7S,11R,12R,13S,14S,15S,16S,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,32-dioxa-24,31-diazapentacyclo[21.5.3.14,7.05,28.026,30]dotriaconta-1(28),2,4,9,19,21,23,25,30-nonaen-13-yl] acetate

[(7S,11R,12R,13S,14S,15S,16S,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,32-dioxa-24,31-diazapentacyclo[21.5.3.14,7.05,28.026,30]dotriaconta-1(28),2,4,9,19,21,23,25,30-nonaen-13-yl] acetate (PubChem CID 125124487) has the molecular formula C38H44N2O11 and a molecular weight of 704.77 g/mol. Its IUPAC name is [(7S,11R,12R,13S,14S,15S,16S,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,32-dioxa-24,31-diazapentacyclo[21.5.3.14,7.05,28.026,30]dotriaconta-1(28),2,4,9,19,21,23,25,30-nonaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,11R,12R,13S,14S,15S,16S,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,32-dioxa-24,31-diazapentacyclo[21.5.3.14,7.05,28.026,30]dotriaconta-1(28),2,4,9,19,21,23,25,30-nonaen-13-yl] acetate
• PubChem CID: 125124487
• Molecular Formula: C38H44N2O11
• Molecular Weight: 704.77 g/mol
• Exact Mass: 704.29
• IUPAC Name: [(7S,11R,12R,13S,14S,15S,16S,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,32-dioxa-24,31-diazapentacyclo[21.5.3.14,7.05,28.026,30]dotriaconta-1(28),2,4,9,19,21,23,25,30-nonaen-13-yl] acetate
• SMILES: CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)c2cnc(nc2C4=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/C38H44N2O11/c1-16-11-10-12-17(2)37-39-15-23-28(40-37)33(46)26-25(32(23)45)27-35(21(6)31(26)44)51-38(8,36(27)47)49-14-13-24(48-9)18(3)34(50-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-44H,1-9H3/t16-,18+,19-,20-,24+,29-,30-,34+,38-/m0/s1
• InChIKey: BXIOFXWHZIWPCX-LEQBDWEKSA-N
• XLogP: 4.27
• TPSA: 191.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.77
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,11R,12R,13S,14S,15S,16S,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,32-dioxa-24,31-diazapentacyclo[21.5.3.14,7.05,28.026,30]dotriaconta-1(28),2,4,9,19,21,23,25,30-nonaen-13-yl] acetate?

The IUPAC name of [(7S,11R,12R,13S,14S,15S,16S,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,32-dioxa-24,31-diazapentacyclo[21.5.3.14,7.05,28.026,30]dotriaconta-1(28),2,4,9,19,21,23,25,30-nonaen-13-yl] acetate (CID 125124487) is [(7S,11R,12R,13S,14S,15S,16S,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,32-dioxa-24,31-diazapentacyclo[21.5.3.14,7.05,28.026,30]dotriaconta-1(28),2,4,9,19,21,23,25,30-nonaen-13-yl] acetate.

What is the SMILES notation for [(7S,11R,12R,13S,14S,15S,16S,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,32-dioxa-24,31-diazapentacyclo[21.5.3.14,7.05,28.026,30]dotriaconta-1(28),2,4,9,19,21,23,25,30-nonaen-13-yl] acetate?

The canonical SMILES for [(7S,11R,12R,13S,14S,15S,16S,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,32-dioxa-24,31-diazapentacyclo[21.5.3.14,7.05,28.026,30]dotriaconta-1(28),2,4,9,19,21,23,25,30-nonaen-13-yl] acetate is CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)c2cnc(nc2C4=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,11R,12R,13S,14S,15S,16S,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,32-dioxa-24,31-diazapentacyclo[21.5.3.14,7.05,28.026,30]dotriaconta-1(28),2,4,9,19,21,23,25,30-nonaen-13-yl] acetate?

The InChIKey is BXIOFXWHZIWPCX-LEQBDWEKSA-N. The full InChI is InChI=1S/C38H44N2O11/c1-16-11-10-12-17(2)37-39-15-23-28(40-37)33(46)26-25(32(23)45)27-35(21(6)31(26)44)51-38(8,36(27)47)49-14-13-24(48-9)18(3)34(50-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-44H,1-9H3/t16-,18+,19-,20-,24+,29-,30-,34+,38-/m0/s1.

What are the key properties of [(7S,11R,12R,13S,14S,15S,16S,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,32-dioxa-24,31-diazapentacyclo[21.5.3.14,7.05,28.026,30]dotriaconta-1(28),2,4,9,19,21,23,25,30-nonaen-13-yl] acetate?

[(7S,11R,12R,13S,14S,15S,16S,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,32-dioxa-24,31-diazapentacyclo[21.5.3.14,7.05,28.026,30]dotriaconta-1(28),2,4,9,19,21,23,25,30-nonaen-13-yl] acetate has a molecular weight of 704.77 g/mol, XLogP of 4.27, 2 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,11R,12R,13S,14S,15S,16S,17S,18S)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,27,29-trioxo-8,32-dioxa-24,31-diazapentacyclo[21.5.3.14,7.05,28.026,30]dotriaconta-1(28),2,4,9,19,21,23,25,30-nonaen-13-yl] acetate is sourced from PubChem (CID 125124487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).