5-[2-[[(9E,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-26-yl]sulfanyl]ethoxy]-5-oxopentanoic acid

C44H55NO16S — CID 10677141

About 5-[2-[[(9E,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-26-yl]sulfanyl]ethoxy]-5-oxopentanoic acid

5-[2-[[(9E,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-26-yl]sulfanyl]ethoxy]-5-oxopentanoic acid (PubChem CID 10677141) has the molecular formula C44H55NO16S and a molecular weight of 885.98 g/mol. Its IUPAC name is 5-[2-[[(9E,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-26-yl]sulfanyl]ethoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[[(9E,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-26-yl]sulfanyl]ethoxy]-5-oxopentanoic acid
• PubChem CID: 10677141
• Molecular Formula: C44H55NO16S
• Molecular Weight: 885.98 g/mol
• Exact Mass: 885.32
• IUPAC Name: 5-[2-[[(9E,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-26-yl]sulfanyl]ethoxy]-5-oxopentanoic acid
• SMILES: COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(SCCOC(=O)CCCC(=O)O)=C(NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O
• InChI: InChI=1S/C44H55NO16S/c1-20-12-10-13-21(2)43(56)45-33-37(53)31-30(38(54)41(33)62-19-18-58-29(49)15-11-14-28(47)48)32-40(25(6)36(31)52)61-44(8,42(32)55)59-17-16-27(57-9)22(3)39(60-26(7)46)24(5)35(51)23(4)34(20)50/h10,12-13,16-17,20,22-24,27,34-35,39,50-52H,11,14-15,18-19H2,1-9H3,(H,45,56)(H,47,48)/b12-10+,17-16+,21-13-
• InChIKey: KNWXSXDWYDVHIH-NJZHEJTASA-N
• XLogP: 4.49
• TPSA: 258.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.98
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(9E,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-26-yl]sulfanyl]ethoxy]-5-oxopentanoic acid?

The IUPAC name of 5-[2-[[(9E,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-26-yl]sulfanyl]ethoxy]-5-oxopentanoic acid (CID 10677141) is 5-[2-[[(9E,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-26-yl]sulfanyl]ethoxy]-5-oxopentanoic acid.

What is the SMILES notation for 5-[2-[[(9E,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-26-yl]sulfanyl]ethoxy]-5-oxopentanoic acid?

The canonical SMILES for 5-[2-[[(9E,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-26-yl]sulfanyl]ethoxy]-5-oxopentanoic acid is COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(SCCOC(=O)CCCC(=O)O)=C(NC(=O)/C(C)=C\C=C\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O.

What is the InChIKey of 5-[2-[[(9E,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-26-yl]sulfanyl]ethoxy]-5-oxopentanoic acid?

The InChIKey is KNWXSXDWYDVHIH-NJZHEJTASA-N. The full InChI is InChI=1S/C44H55NO16S/c1-20-12-10-13-21(2)43(56)45-33-37(53)31-30(38(54)41(33)62-19-18-58-29(49)15-11-14-28(47)48)32-40(25(6)36(31)52)61-44(8,42(32)55)59-17-16-27(57-9)22(3)39(60-26(7)46)24(5)35(51)23(4)34(20)50/h10,12-13,16-17,20,22-24,27,34-35,39,50-52H,11,14-15,18-19H2,1-9H3,(H,45,56)(H,47,48)/b12-10+,17-16+,21-13-.

What are the key properties of 5-[2-[[(9E,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-26-yl]sulfanyl]ethoxy]-5-oxopentanoic acid?

5-[2-[[(9E,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-26-yl]sulfanyl]ethoxy]-5-oxopentanoic acid has a molecular weight of 885.98 g/mol, XLogP of 4.49, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(9E,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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-26-yl]sulfanyl]ethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 10677141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).