4-[1-[(9E,19E,21Z)-13-formyloxy-2,6,15,17-tetrahydroxy-11-[(5-methoxy-1,3-dioxolan-4-yl)methoxy]-3,7,12,14,16,22-hexamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid

About 4-[1-[(9E,19E,21Z)-13-formyloxy-2,6,15,17-tetrahydroxy-11-[(5-methoxy-1,3-dioxolan-4-yl)methoxy]-3,7,12,14,16,22-hexamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid

4-[1-[(9E,19E,21Z)-13-formyloxy-2,6,15,17-tetrahydroxy-11-[(5-methoxy-1,3-dioxolan-4-yl)methoxy]-3,7,12,14,16,22-hexamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid (PubChem CID 139360123) has the molecular formula C47H61NO19 and a molecular weight of 943.99 g/mol. Its IUPAC name is 4-[1-[(9E,19E,21Z)-13-formyloxy-2,6,15,17-tetrahydroxy-11-[(5-methoxy-1,3-dioxolan-4-yl)methoxy]-3,7,12,14,16,22-hexamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name	4-[1-[(9E,19E,21Z)-13-formyloxy-2,6,15,17-tetrahydroxy-11-[(5-methoxy-1,3-dioxolan-4-yl)methoxy]-3,7,12,14,16,22-hexamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid
PubChem CID	139360123
Molecular Formula	C47H61NO19
Molecular Weight	943.99 g/mol
Exact Mass	943.38
IUPAC Name	4-[1-[(9E,19E,21Z)-13-formyloxy-2,6,15,17-tetrahydroxy-11-[(5-methoxy-1,3-dioxolan-4-yl)methoxy]-3,7,12,14,16,22-hexamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid
SMILES	COC1OCOC1COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2O)C(=O)C=C(NC(=O)/C(C)=C\C=C\C(C(C)OC(=O)C(C)(C)CC(=O)O)C(O)C(C)C(O)C(C)C(OC=O)C1C)C4=O
InChI	InChI=1S/C47H61NO19/c1-21-12-11-13-27(26(6)66-45(59)46(7,8)17-32(51)52)37(54)23(3)36(53)24(4)40(62-19-49)22(2)30(61-18-31-44(60-10)64-20-63-31)14-15-65-47(9)42(57)35-33-29(50)16-28(48-43(21)58)39(56)34(33)38(55)25(5)41(35)67-47/h11-16,19,22-24,26-27,30-31,36-37,40,42,44,53-55,57H,17-18,20H2,1-10H3,(H,48,58)(H,51,52)/b13-11+,15-14+,21-12-
InChIKey	JEOXMHSYUZXQDZ-FSWXMGGASA-N
XLogP	3.22
TPSA	289.44 Å²
H-Bond Donors	6
H-Bond Acceptors	18
Rotatable Bonds	11
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.99
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(9E,19E,21Z)-13-formyloxy-2,6,15,17-tetrahydroxy-11-[(5-methoxy-1,3-dioxolan-4-yl)methoxy]-3,7,12,14,16,22-hexamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[1-[(9E,19E,21Z)-13-formyloxy-2,6,15,17-tetrahydroxy-11-[(5-methoxy-1,3-dioxolan-4-yl)methoxy]-3,7,12,14,16,22-hexamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid (CID 139360123) is 4-[1-[(9E,19E,21Z)-13-formyloxy-2,6,15,17-tetrahydroxy-11-[(5-methoxy-1,3-dioxolan-4-yl)methoxy]-3,7,12,14,16,22-hexamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[1-[(9E,19E,21Z)-13-formyloxy-2,6,15,17-tetrahydroxy-11-[(5-methoxy-1,3-dioxolan-4-yl)methoxy]-3,7,12,14,16,22-hexamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[1-[(9E,19E,21Z)-13-formyloxy-2,6,15,17-tetrahydroxy-11-[(5-methoxy-1,3-dioxolan-4-yl)methoxy]-3,7,12,14,16,22-hexamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid is COC1OCOC1COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2O)C(=O)C=C(NC(=O)/C(C)=C\C=C\C(C(C)OC(=O)C(C)(C)CC(=O)O)C(O)C(C)C(O)C(C)C(OC=O)C1C)C4=O.

What is the InChIKey of 4-[1-[(9E,19E,21Z)-13-formyloxy-2,6,15,17-tetrahydroxy-11-[(5-methoxy-1,3-dioxolan-4-yl)methoxy]-3,7,12,14,16,22-hexamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid?

The InChIKey is JEOXMHSYUZXQDZ-FSWXMGGASA-N. The full InChI is InChI=1S/C47H61NO19/c1-21-12-11-13-27(26(6)66-45(59)46(7,8)17-32(51)52)37(54)23(3)36(53)24(4)40(62-19-49)22(2)30(61-18-31-44(60-10)64-20-63-31)14-15-65-47(9)42(57)35-33-29(50)16-28(48-43(21)58)39(56)34(33)38(55)25(5)41(35)67-47/h11-16,19,22-24,26-27,30-31,36-37,40,42,44,53-55,57H,17-18,20H2,1-10H3,(H,48,58)(H,51,52)/b13-11+,15-14+,21-12-.

What are the key properties of 4-[1-[(9E,19E,21Z)-13-formyloxy-2,6,15,17-tetrahydroxy-11-[(5-methoxy-1,3-dioxolan-4-yl)methoxy]-3,7,12,14,16,22-hexamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid?

Where does this data come from?

All data for 4-[1-[(9E,19E,21Z)-13-formyloxy-2,6,15,17-tetrahydroxy-11-[(5-methoxy-1,3-dioxolan-4-yl)methoxy]-3,7,12,14,16,22-hexamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-18-yl]ethoxy]-3,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 139360123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).