1-[(7S,9E,11S,12S,13S,14R,15S,16S,17R,18S,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]-2,13,15,17-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethyl 4-[(4-chlorophenyl)methylamino]-2,2-dimethyl-4-oxobutanoate

C55H67ClN2O17 — CID 146321138

About 1-[(7S,9E,11S,12S,13S,14R,15S,16S,17R,18S,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]-2,13,15,17-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethyl 4-[(4-chlorophenyl)methylamino]-2,2-dimethyl-4-oxobutanoate

1-[(7S,9E,11S,12S,13S,14R,15S,16S,17R,18S,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]-2,13,15,17-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethyl 4-[(4-chlorophenyl)methylamino]-2,2-dimethyl-4-oxobutanoate (PubChem CID 146321138) has the molecular formula C55H67ClN2O17 and a molecular weight of 1063.59 g/mol. Its IUPAC name is 1-[(7S,9E,11S,12S,13S,14R,15S,16S,17R,18S,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]-2,13,15,17-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethyl 4-[(4-chlorophenyl)methylamino]-2,2-dimethyl-4-oxobutanoate.

Molecular Properties

• Compound Name: 1-[(7S,9E,11S,12S,13S,14R,15S,16S,17R,18S,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]-2,13,15,17-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethyl 4-[(4-chlorophenyl)methylamino]-2,2-dimethyl-4-oxobutanoate
• PubChem CID: 146321138
• Molecular Formula: C55H67ClN2O17
• Molecular Weight: 1063.59 g/mol
• Exact Mass: 1062.41
• IUPAC Name: 1-[(7S,9E,11S,12S,13S,14R,15S,16S,17R,18S,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]-2,13,15,17-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethyl 4-[(4-chlorophenyl)methylamino]-2,2-dimethyl-4-oxobutanoate
• SMILES: C/C1=C/C=C/[C@H](C(C)OC(=O)C(C)(C)CC(=O)NCc2ccc(Cl)cc2)[C@H](O)[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(c3C2=O)C(=O)C=C(NC1=O)C4=O
• InChI: InChI=1S/C55H67ClN2O17/c1-25-12-11-13-34(30(6)73-53(68)54(8,9)22-39(60)57-23-32-14-16-33(56)17-15-32)46(63)28(4)45(62)27(3)44(61)26(2)37(74-40-21-38-50(31(7)72-40)70-24-69-38)18-19-71-55(10)51(66)43-41-36(59)20-35(58-52(25)67)48(65)42(41)47(64)29(5)49(43)75-55/h11-20,26-28,30-31,34,37-38,40,44-46,50,61-64H,21-24H2,1-10H3,(H,57,60)(H,58,67)/b13-11+,19-18+,25-12-/t26-,27+,28+,30?,31-,34-,37+,38+,40+,44-,45+,46-,50-,55+/m1/s1
• InChIKey: JPOZHDIYLXDLMY-ZCUCZNEHSA-N
• XLogP: 5.60
• TPSA: 272.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1063.59
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(7S,9E,11S,12S,13S,14R,15S,16S,17R,18S,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]-2,13,15,17-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethyl 4-[(4-chlorophenyl)methylamino]-2,2-dimethyl-4-oxobutanoate?

The IUPAC name of 1-[(7S,9E,11S,12S,13S,14R,15S,16S,17R,18S,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]-2,13,15,17-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethyl 4-[(4-chlorophenyl)methylamino]-2,2-dimethyl-4-oxobutanoate (CID 146321138) is 1-[(7S,9E,11S,12S,13S,14R,15S,16S,17R,18S,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]-2,13,15,17-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethyl 4-[(4-chlorophenyl)methylamino]-2,2-dimethyl-4-oxobutanoate.

What is the SMILES notation for 1-[(7S,9E,11S,12S,13S,14R,15S,16S,17R,18S,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]-2,13,15,17-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethyl 4-[(4-chlorophenyl)methylamino]-2,2-dimethyl-4-oxobutanoate?

The canonical SMILES for 1-[(7S,9E,11S,12S,13S,14R,15S,16S,17R,18S,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]-2,13,15,17-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethyl 4-[(4-chlorophenyl)methylamino]-2,2-dimethyl-4-oxobutanoate is C/C1=C/C=C/[C@H](C(C)OC(=O)C(C)(C)CC(=O)NCc2ccc(Cl)cc2)[C@H](O)[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(c3C2=O)C(=O)C=C(NC1=O)C4=O.

What is the InChIKey of 1-[(7S,9E,11S,12S,13S,14R,15S,16S,17R,18S,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]-2,13,15,17-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethyl 4-[(4-chlorophenyl)methylamino]-2,2-dimethyl-4-oxobutanoate?

The InChIKey is JPOZHDIYLXDLMY-ZCUCZNEHSA-N. The full InChI is InChI=1S/C55H67ClN2O17/c1-25-12-11-13-34(30(6)73-53(68)54(8,9)22-39(60)57-23-32-14-16-33(56)17-15-32)46(63)28(4)45(62)27(3)44(61)26(2)37(74-40-21-38-50(31(7)72-40)70-24-69-38)18-19-71-55(10)51(66)43-41-36(59)20-35(58-52(25)67)48(65)42(41)47(64)29(5)49(43)75-55/h11-20,26-28,30-31,34,37-38,40,44-46,50,61-64H,21-24H2,1-10H3,(H,57,60)(H,58,67)/b13-11+,19-18+,25-12-/t26-,27+,28+,30?,31-,34-,37+,38+,40+,44-,45+,46-,50-,55+/m1/s1.

What are the key properties of 1-[(7S,9E,11S,12S,13S,14R,15S,16S,17R,18S,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]-2,13,15,17-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethyl 4-[(4-chlorophenyl)methylamino]-2,2-dimethyl-4-oxobutanoate?

1-[(7S,9E,11S,12S,13S,14R,15S,16S,17R,18S,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]-2,13,15,17-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethyl 4-[(4-chlorophenyl)methylamino]-2,2-dimethyl-4-oxobutanoate has a molecular weight of 1063.59 g/mol, XLogP of 5.60, 9 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7S,9E,11S,12S,13S,14R,15S,16S,17R,18S,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]-2,13,15,17-tetrahydroxy-3,7,12,14,16,22-hexamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethyl 4-[(4-chlorophenyl)methylamino]-2,2-dimethyl-4-oxobutanoate is sourced from PubChem (CID 146321138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).