4-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-27-(carboxymethoxy)-2,13,15,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid

C50H65NO19 — CID 146321151

About 4-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-27-(carboxymethoxy)-2,13,15,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid

4-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-27-(carboxymethoxy)-2,13,15,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid (PubChem CID 146321151) has the molecular formula C50H65NO19 and a molecular weight of 984.06 g/mol. Its IUPAC name is 4-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-27-(carboxymethoxy)-2,13,15,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-27-(carboxymethoxy)-2,13,15,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid
• PubChem CID: 146321151
• Molecular Formula: C50H65NO19
• Molecular Weight: 984.06 g/mol
• Exact Mass: 983.42
• IUPAC Name: 4-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-27-(carboxymethoxy)-2,13,15,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid
• SMILES: C/C1=C/C=C/[C@H](C(C)OC(=O)C(C)(C)CC(=O)O)C[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O[C@H]2C[C@@H]3OCO[C@@H]3[C@@H](C)O2)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)O)c4c3C2=O)NC1=O
• InChI: InChI=1S/C50H65NO19/c1-22-12-11-13-29(27(6)68-48(62)49(8,9)19-34(52)53)16-23(2)40(56)25(4)41(57)24(3)31(69-36-18-33-45(28(7)67-36)65-21-64-33)14-15-66-50(10)46(60)39-37-32(63-20-35(54)55)17-30(51-47(22)61)43(59)38(37)42(58)26(5)44(39)70-50/h11-15,17,23-25,27-29,31,33,36,40-41,45,56-59H,16,18-21H2,1-10H3,(H,51,61)(H,52,53)(H,54,55)/b13-11+,15-14+,22-12-/t23-,24-,25-,27?,28-,29+,31+,33+,36+,40-,41-,45-,50+/m1/s1
• InChIKey: YCVJLCDQJAZWMD-LIJPZICTSA-N
• XLogP: 5.63
• TPSA: 292.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	984.06
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-27-(carboxymethoxy)-2,13,15,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-27-(carboxymethoxy)-2,13,15,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid (CID 146321151) is 4-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-27-(carboxymethoxy)-2,13,15,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-27-(carboxymethoxy)-2,13,15,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-27-(carboxymethoxy)-2,13,15,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid is C/C1=C/C=C/[C@H](C(C)OC(=O)C(C)(C)CC(=O)O)C[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O[C@H]2C[C@@H]3OCO[C@@H]3[C@@H](C)O2)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc(OCC(=O)O)c4c3C2=O)NC1=O.

What is the InChIKey of 4-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-27-(carboxymethoxy)-2,13,15,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid?

The InChIKey is YCVJLCDQJAZWMD-LIJPZICTSA-N. The full InChI is InChI=1S/C50H65NO19/c1-22-12-11-13-29(27(6)68-48(62)49(8,9)19-34(52)53)16-23(2)40(56)25(4)41(57)24(3)31(69-36-18-33-45(28(7)67-36)65-21-64-33)14-15-66-50(10)46(60)39-37-32(63-20-35(54)55)17-30(51-47(22)61)43(59)38(37)42(58)26(5)44(39)70-50/h11-15,17,23-25,27-29,31,33,36,40-41,45,56-59H,16,18-21H2,1-10H3,(H,51,61)(H,52,53)(H,54,55)/b13-11+,15-14+,22-12-/t23-,24-,25-,27?,28-,29+,31+,33+,36+,40-,41-,45-,50+/m1/s1.

What are the key properties of 4-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-27-(carboxymethoxy)-2,13,15,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid?

4-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-27-(carboxymethoxy)-2,13,15,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid has a molecular weight of 984.06 g/mol, XLogP of 5.63, 10 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(7S,9E,11S,12S,13S,14R,15R,16R,18R,19E,21Z)-11-[[(3aR,4R,6R,7aS)-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-27-(carboxymethoxy)-2,13,15,29-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 146321151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).