methyl (11R,12R,13R,14R,15R,16R,17R,18R,19S)-2,16-diacetyloxy-12,14,18,19,31-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

C42H53NO15 — CID 137054403

About methyl (11R,12R,13R,14R,15R,16R,17R,18R,19S)-2,16-diacetyloxy-12,14,18,19,31-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,16R,17R,18R,19S)-2,16-diacetyloxy-12,14,18,19,31-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 137054403) has the molecular formula C42H53NO15 and a molecular weight of 811.88 g/mol. Its IUPAC name is methyl (11R,12R,13R,14R,15R,16R,17R,18R,19S)-2,16-diacetyloxy-12,14,18,19,31-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,16R,17R,18R,19S)-2,16-diacetyloxy-12,14,18,19,31-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: 137054403
• Molecular Formula: C42H53NO15
• Molecular Weight: 811.88 g/mol
• Exact Mass: 811.34
• IUPAC Name: methyl (11R,12R,13R,14R,15R,16R,17R,18R,19S)-2,16-diacetyloxy-12,14,18,19,31-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@](C)(O)[C@H](O)[C@@H](C)[C@H]1OC(C)=O
• InChI: InChI=1S/C42H53NO15/c1-17-13-12-14-18(2)40(51)43-30-20(4)37(57-24(8)44)26-27(34(30)49)33(48)22(6)36-28(26)35(55-16-56-36)19(3)15-42(10,53)39(50)23(7)38(58-25(9)45)29(41(52)54-11)32(47)21(5)31(17)46/h12-15,17,21,23,29,31-32,38-39,46-47,49-50,53H,16H2,1-11H3,(H,43,51)/t17-,21-,23+,29-,31-,32-,38-,39-,42+/m1/s1
• InChIKey: IGDMPTXQUGESNO-RGPFCTEUSA-N
• XLogP: 3.68
• TPSA: 244.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.88
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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,16R,17R,18R,19S)-2,16-diacetyloxy-12,14,18,19,31-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,16R,17R,18R,19S)-2,16-diacetyloxy-12,14,18,19,31-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 137054403) is methyl (11R,12R,13R,14R,15R,16R,17R,18R,19S)-2,16-diacetyloxy-12,14,18,19,31-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,16R,17R,18R,19S)-2,16-diacetyloxy-12,14,18,19,31-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,16R,17R,18R,19S)-2,16-diacetyloxy-12,14,18,19,31-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@](C)(O)[C@H](O)[C@@H](C)[C@H]1OC(C)=O.

What is the InChIKey of methyl (11R,12R,13R,14R,15R,16R,17R,18R,19S)-2,16-diacetyloxy-12,14,18,19,31-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 IGDMPTXQUGESNO-RGPFCTEUSA-N. The full InChI is InChI=1S/C42H53NO15/c1-17-13-12-14-18(2)40(51)43-30-20(4)37(57-24(8)44)26-27(34(30)49)33(48)22(6)36-28(26)35(55-16-56-36)19(3)15-42(10,53)39(50)23(7)38(58-25(9)45)29(41(52)54-11)32(47)21(5)31(17)46/h12-15,17,21,23,29,31-32,38-39,46-47,49-50,53H,16H2,1-11H3,(H,43,51)/t17-,21-,23+,29-,31-,32-,38-,39-,42+/m1/s1.

What are the key properties of methyl (11R,12R,13R,14R,15R,16R,17R,18R,19S)-2,16-diacetyloxy-12,14,18,19,31-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,16R,17R,18R,19S)-2,16-diacetyloxy-12,14,18,19,31-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 811.88 g/mol, XLogP of 3.68, 3 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (11R,12R,13R,14R,15R,16R,17R,18R,19S)-2,16-diacetyloxy-12,14,18,19,31-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 137054403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).