[(19R)-19-ethyl-19-hydroxy-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] N-[6-(methylcarbamoylamino)hexyl]carbamate

C29H33N5O7 — CID 58599012

About [(19R)-19-ethyl-19-hydroxy-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] N-[6-(methylcarbamoylamino)hexyl]carbamate

[(19R)-19-ethyl-19-hydroxy-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] N-[6-(methylcarbamoylamino)hexyl]carbamate (PubChem CID 58599012) has the molecular formula C29H33N5O7 and a molecular weight of 563.61 g/mol. Its IUPAC name is [(19R)-19-ethyl-19-hydroxy-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] N-[6-(methylcarbamoylamino)hexyl]carbamate.

Molecular Properties

• Compound Name: [(19R)-19-ethyl-19-hydroxy-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] N-[6-(methylcarbamoylamino)hexyl]carbamate
• PubChem CID: 58599012
• Molecular Formula: C29H33N5O7
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.24
• IUPAC Name: [(19R)-19-ethyl-19-hydroxy-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] N-[6-(methylcarbamoylamino)hexyl]carbamate
• SMILES: CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)NCCCCCCNC(=O)NC)ccc3nc2-1
• InChI: InChI=1S/C29H33N5O7/c1-3-29(39)21-14-23-24-18(15-34(23)25(35)20(21)16-40-26(29)36)12-17-13-19(8-9-22(17)33-24)41-28(38)32-11-7-5-4-6-10-31-27(37)30-2/h8-9,12-14,39H,3-7,10-11,15-16H2,1-2H3,(H,32,38)(H2,30,31,37)/t29-/m1/s1
• InChIKey: XBTIXGVPJZUHIZ-GDLZYMKVSA-N
• XLogP: 2.66
• TPSA: 160.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19R)-19-ethyl-19-hydroxy-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] N-[6-(methylcarbamoylamino)hexyl]carbamate?

The IUPAC name of [(19R)-19-ethyl-19-hydroxy-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] N-[6-(methylcarbamoylamino)hexyl]carbamate (CID 58599012) is [(19R)-19-ethyl-19-hydroxy-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] N-[6-(methylcarbamoylamino)hexyl]carbamate.

What is the SMILES notation for [(19R)-19-ethyl-19-hydroxy-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] N-[6-(methylcarbamoylamino)hexyl]carbamate?

The canonical SMILES for [(19R)-19-ethyl-19-hydroxy-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] N-[6-(methylcarbamoylamino)hexyl]carbamate is CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)NCCCCCCNC(=O)NC)ccc3nc2-1.

What is the InChIKey of [(19R)-19-ethyl-19-hydroxy-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] N-[6-(methylcarbamoylamino)hexyl]carbamate?

The InChIKey is XBTIXGVPJZUHIZ-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H33N5O7/c1-3-29(39)21-14-23-24-18(15-34(23)25(35)20(21)16-40-26(29)36)12-17-13-19(8-9-22(17)33-24)41-28(38)32-11-7-5-4-6-10-31-27(37)30-2/h8-9,12-14,39H,3-7,10-11,15-16H2,1-2H3,(H,32,38)(H2,30,31,37)/t29-/m1/s1.

What are the key properties of [(19R)-19-ethyl-19-hydroxy-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] N-[6-(methylcarbamoylamino)hexyl]carbamate?

[(19R)-19-ethyl-19-hydroxy-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] N-[6-(methylcarbamoylamino)hexyl]carbamate has a molecular weight of 563.61 g/mol, XLogP of 2.66, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(19R)-19-ethyl-19-hydroxy-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] N-[6-(methylcarbamoylamino)hexyl]carbamate is sourced from PubChem (CID 58599012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).