methyl (11R,12R,13R,14R,15R,16S,17R,18S,19S)-2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate

C40H51NO13 — CID 137078080

About methyl (11R,12R,13R,14R,15R,16S,17R,18S,19S)-2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate

methyl (11R,12R,13R,14R,15R,16S,17R,18S,19S)-2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate (PubChem CID 137078080) has the molecular formula C40H51NO13 and a molecular weight of 753.84 g/mol. Its IUPAC name is methyl (11R,12R,13R,14R,15R,16S,17R,18S,19S)-2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate.

Molecular Properties

• Compound Name: methyl (11R,12R,13R,14R,15R,16S,17R,18S,19S)-2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate
• PubChem CID: 137078080
• Molecular Formula: C40H51NO13
• Molecular Weight: 753.84 g/mol
• Exact Mass: 753.34
• IUPAC Name: methyl (11R,12R,13R,14R,15R,16S,17R,18S,19S)-2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate
• SMILES: COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=CC=C(C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)C(C)=C[C@H](C)[C@H](O)[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C40H51NO13/c1-16-12-11-13-17(2)39(49)41-29-20(5)38(54-24(9)42)25-26(35(29)48)34(47)23(8)37-27(25)36(52-15-53-37)19(4)14-18(3)31(44)22(7)33(46)28(40(50)51-10)32(45)21(6)30(16)43/h11-14,16,18,21-22,28,30-33,43-46,48H,15H2,1-10H3,(H,41,49)/t16-,18+,21-,22-,28-,30-,31+,32-,33+/m1/s1
• InChIKey: SFIMJDKEAAKAPV-FKVVXKQXSA-N
• XLogP: 3.99
• TPSA: 218.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.84
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (11R,12R,13R,14R,15R,16S,17R,18S,19S)-2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate?

The IUPAC name of methyl (11R,12R,13R,14R,15R,16S,17R,18S,19S)-2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate (CID 137078080) is methyl (11R,12R,13R,14R,15R,16S,17R,18S,19S)-2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate.

What is the SMILES notation for methyl (11R,12R,13R,14R,15R,16S,17R,18S,19S)-2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate?

The canonical SMILES for methyl (11R,12R,13R,14R,15R,16S,17R,18S,19S)-2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate is COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=CC=C(C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)C(C)=C[C@H](C)[C@H](O)[C@@H](C)[C@@H]1O.

What is the InChIKey of methyl (11R,12R,13R,14R,15R,16S,17R,18S,19S)-2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate?

The InChIKey is SFIMJDKEAAKAPV-FKVVXKQXSA-N. The full InChI is InChI=1S/C40H51NO13/c1-16-12-11-13-17(2)39(49)41-29-20(5)38(54-24(9)42)25-26(35(29)48)34(47)23(8)37-27(25)36(52-15-53-37)19(4)14-18(3)31(44)22(7)33(46)28(40(50)51-10)32(45)21(6)30(16)43/h11-14,16,18,21-22,28,30-33,43-46,48H,15H2,1-10H3,(H,41,49)/t16-,18+,21-,22-,28-,30-,31+,32-,33+/m1/s1.

What are the key properties of methyl (11R,12R,13R,14R,15R,16S,17R,18S,19S)-2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate?

methyl (11R,12R,13R,14R,15R,16S,17R,18S,19S)-2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate has a molecular weight of 753.84 g/mol, XLogP of 3.99, 2 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (11R,12R,13R,14R,15R,16S,17R,18S,19S)-2-acetyloxy-12,14,16,18,31-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate is sourced from PubChem (CID 137078080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).