1-O-[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]-2,13,15-trihydroxy-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-O-methyl 2,2-dimethylbutanedioate

C49H63NO17 — CID 146321164

About 1-O-[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]-2,13,15-trihydroxy-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-O-methyl 2,2-dimethylbutanedioate

1-O-[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]-2,13,15-trihydroxy-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-O-methyl 2,2-dimethylbutanedioate (PubChem CID 146321164) has the molecular formula C49H63NO17 and a molecular weight of 938.03 g/mol. Its IUPAC name is 1-O-[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]-2,13,15-trihydroxy-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-O-methyl 2,2-dimethylbutanedioate.

Molecular Properties

• Compound Name: 1-O-[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]-2,13,15-trihydroxy-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-O-methyl 2,2-dimethylbutanedioate
• PubChem CID: 146321164
• Molecular Formula: C49H63NO17
• Molecular Weight: 938.03 g/mol
• Exact Mass: 937.41
• IUPAC Name: 1-O-[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]-2,13,15-trihydroxy-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-O-methyl 2,2-dimethylbutanedioate
• SMILES: COC(=O)CC(C)(C)C(=O)OC(C)C1/C=C/C=C(/C)C(=O)NC2=CC(=O)c3c(c(O)c(C)c4c3C(=O)[C@@](C)(O/C=C/[C@H](O[C@H]3C[C@@H]5OCO[C@@H]5[C@@H](C)O3)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)C1)O4)C2=O
• InChI: InChI=1S/C49H63NO17/c1-22-13-12-14-29(27(6)65-47(59)48(8,9)20-34(52)60-11)17-23(2)39(53)25(4)40(54)24(3)32(66-35-19-33-44(28(7)64-35)62-21-61-33)15-16-63-49(10)45(57)38-36-31(51)18-30(50-46(22)58)42(56)37(36)41(55)26(5)43(38)67-49/h12-16,18,23-25,27-29,32-33,35,39-40,44,53-55H,17,19-21H2,1-11H3,(H,50,58)/b14-12+,16-15+,22-13-/t23-,24-,25-,27?,28-,29?,32+,33+,35+,39-,40-,44-,49+/m1/s1
• InChIKey: IEMRHUFFBSIQEX-DEYDJYBJSA-N
• XLogP: 4.84
• TPSA: 248.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.03
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
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-O-[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]-2,13,15-trihydroxy-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-O-methyl 2,2-dimethylbutanedioate?

The IUPAC name of 1-O-[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]-2,13,15-trihydroxy-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-O-methyl 2,2-dimethylbutanedioate (CID 146321164) is 1-O-[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]-2,13,15-trihydroxy-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-O-methyl 2,2-dimethylbutanedioate.

What is the SMILES notation for 1-O-[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]-2,13,15-trihydroxy-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-O-methyl 2,2-dimethylbutanedioate?

The canonical SMILES for 1-O-[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]-2,13,15-trihydroxy-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-O-methyl 2,2-dimethylbutanedioate is COC(=O)CC(C)(C)C(=O)OC(C)C1/C=C/C=C(/C)C(=O)NC2=CC(=O)c3c(c(O)c(C)c4c3C(=O)[C@@](C)(O/C=C/[C@H](O[C@H]3C[C@@H]5OCO[C@@H]5[C@@H](C)O3)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)C1)O4)C2=O.

What is the InChIKey of 1-O-[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]-2,13,15-trihydroxy-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-O-methyl 2,2-dimethylbutanedioate?

The InChIKey is IEMRHUFFBSIQEX-DEYDJYBJSA-N. The full InChI is InChI=1S/C49H63NO17/c1-22-13-12-14-29(27(6)65-47(59)48(8,9)20-34(52)60-11)17-23(2)39(53)25(4)40(54)24(3)32(66-35-19-33-44(28(7)64-35)62-21-61-33)15-16-63-49(10)45(57)38-36-31(51)18-30(50-46(22)58)42(56)37(36)41(55)26(5)43(38)67-49/h12-16,18,23-25,27-29,32-33,35,39-40,44,53-55H,17,19-21H2,1-11H3,(H,50,58)/b14-12+,16-15+,22-13-/t23-,24-,25-,27?,28-,29?,32+,33+,35+,39-,40-,44-,49+/m1/s1.

What are the key properties of 1-O-[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]-2,13,15-trihydroxy-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-O-methyl 2,2-dimethylbutanedioate?

1-O-[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]-2,13,15-trihydroxy-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-O-methyl 2,2-dimethylbutanedioate has a molecular weight of 938.03 g/mol, XLogP of 4.84, 7 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[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]-2,13,15-trihydroxy-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-O-methyl 2,2-dimethylbutanedioate is sourced from PubChem (CID 146321164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).