[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-(2-morpholin-4-ylethyl)carbamate

C38H65N3O7 — CID 123763401

IUPAC[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-(2-morpholin-4-ylethyl)carbamate
SMILESCCOC(C1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC(=O)NCCN5CCOCC5)CCC45CC35CCC21C)C(C)(C)O
InChIInChI=1S/C38H65N3O7/c1-8-46-31(34(5,6)44)24-21-23(2)28-29(47-24)30(42)38(39)26-10-9-25-33(3,4)27(48-32(43)40-15-16-41-17-19-45-20-18-41)11-12-36(25)22-37(26,36)14-13-35(28,38)7/h23-31,42,44H,8-22,39H2,1-7H3,(H,40,43)
InChIKeyWHYQCQJZXUXYRM-UHFFFAOYSA-N
MW675.95 g/mol
LogP4.09
Rot. Bonds8

About [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-(2-morpholin-4-ylethyl)carbamate

[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-(2-morpholin-4-ylethyl)carbamate (PubChem CID 123763401) has the molecular formula C38H65N3O7 and a molecular weight of 675.95 g/mol. Its IUPAC name is [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-(2-morpholin-4-ylethyl)carbamate.

Molecular Properties

Compound Name[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-(2-morpholin-4-ylethyl)carbamate
PubChem CID123763401
Molecular FormulaC38H65N3O7
Molecular Weight675.95 g/mol
Exact Mass675.48
IUPAC Name[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-(2-morpholin-4-ylethyl)carbamate
SMILESCCOC(C1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC(=O)NCCN5CCOCC5)CCC45CC35CCC21C)C(C)(C)O
InChIInChI=1S/C38H65N3O7/c1-8-46-31(34(5,6)44)24-21-23(2)28-29(47-24)30(42)38(39)26-10-9-25-33(3,4)27(48-32(43)40-15-16-41-17-19-45-20-18-41)11-12-36(25)22-37(26,36)14-13-35(28,38)7/h23-31,42,44H,8-22,39H2,1-7H3,(H,40,43)
InChIKeyWHYQCQJZXUXYRM-UHFFFAOYSA-N
XLogP4.09
TPSA135.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.95
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-(2-morpholin-4-ylethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-(2-morpholin-4-ylethyl)carbamate?
The IUPAC name of [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-(2-morpholin-4-ylethyl)carbamate (CID 123763401) is [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-(2-morpholin-4-ylethyl)carbamate.
What is the SMILES notation for [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-(2-morpholin-4-ylethyl)carbamate?
The canonical SMILES for [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-(2-morpholin-4-ylethyl)carbamate is CCOC(C1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC(=O)NCCN5CCOCC5)CCC45CC35CCC21C)C(C)(C)O.
What is the InChIKey of [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-(2-morpholin-4-ylethyl)carbamate?
The InChIKey is WHYQCQJZXUXYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H65N3O7/c1-8-46-31(34(5,6)44)24-21-23(2)28-29(47-24)30(42)38(39)26-10-9-25-33(3,4)27(48-32(43)40-15-16-41-17-19-45-20-18-41)11-12-36(25)22-37(26,36)14-13-35(28,38)7/h23-31,42,44H,8-22,39H2,1-7H3,(H,40,43).
What are the key properties of [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-(2-morpholin-4-ylethyl)carbamate?
[12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-(2-morpholin-4-ylethyl)carbamate has a molecular weight of 675.95 g/mol, XLogP of 4.09, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [12-amino-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] N-(2-morpholin-4-ylethyl)carbamate is sourced from PubChem (CID 123763401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).