tert-butyl 2-[[4-[[(19R)-19-hydroxy-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]octadecanoate

C45H61N3O10 — CID 90148603

About tert-butyl 2-[[4-[[(19R)-19-hydroxy-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]octadecanoate

tert-butyl 2-[[4-[[(19R)-19-hydroxy-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]octadecanoate (PubChem CID 90148603) has the molecular formula C45H61N3O10 and a molecular weight of 803.99 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[(19R)-19-hydroxy-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]octadecanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[[(19R)-19-hydroxy-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]octadecanoate
• PubChem CID: 90148603
• Molecular Formula: C45H61N3O10
• Molecular Weight: 803.99 g/mol
• Exact Mass: 803.44
• IUPAC Name: tert-butyl 2-[[4-[[(19R)-19-hydroxy-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]octadecanoate
• SMILES: CCCCCCCCCCCCCCCCC(NC(=O)CCC(=O)Oc1ccc2nc3c(cc2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C45H61N3O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36(42(52)58-44(2,3)4)46-38(49)23-24-39(50)57-32-21-22-35-30(26-32)25-31-28-48-37(40(31)47-35)27-34-33(41(48)51)29-56-43(53)45(34,54)55-5/h21-22,25-27,36,54H,6-20,23-24,28-29H2,1-5H3,(H,46,49)/t36?,45-/m1/s1
• InChIKey: SOXKQVNCUDOEMT-UMZZRWAOSA-N
• XLogP: 7.66
• TPSA: 172.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.99
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[[(19R)-19-hydroxy-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]octadecanoate?

The IUPAC name of tert-butyl 2-[[4-[[(19R)-19-hydroxy-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]octadecanoate (CID 90148603) is tert-butyl 2-[[4-[[(19R)-19-hydroxy-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]octadecanoate.

What is the SMILES notation for tert-butyl 2-[[4-[[(19R)-19-hydroxy-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]octadecanoate?

The canonical SMILES for tert-butyl 2-[[4-[[(19R)-19-hydroxy-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]octadecanoate is CCCCCCCCCCCCCCCCC(NC(=O)CCC(=O)Oc1ccc2nc3c(cc2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)OC)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[4-[[(19R)-19-hydroxy-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]octadecanoate?

The InChIKey is SOXKQVNCUDOEMT-UMZZRWAOSA-N. The full InChI is InChI=1S/C45H61N3O10/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36(42(52)58-44(2,3)4)46-38(49)23-24-39(50)57-32-21-22-35-30(26-32)25-31-28-48-37(40(31)47-35)27-34-33(41(48)51)29-56-43(53)45(34,54)55-5/h21-22,25-27,36,54H,6-20,23-24,28-29H2,1-5H3,(H,46,49)/t36?,45-/m1/s1.

What are the key properties of tert-butyl 2-[[4-[[(19R)-19-hydroxy-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]octadecanoate?

tert-butyl 2-[[4-[[(19R)-19-hydroxy-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]octadecanoate has a molecular weight of 803.99 g/mol, XLogP of 7.66, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[[(19R)-19-hydroxy-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]octadecanoate is sourced from PubChem (CID 90148603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).