2-[[(5S,16R,18S,19S,23S)-19-hydroxy-4,5,24,24-tetramethyl-22-propylimino-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]-N-propylacetamide

C35H47N3O5 — CID 71019053

IUPAC2-[[(5S,16R,18S,19S,23S)-19-hydroxy-4,5,24,24-tetramethyl-22-propylimino-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]-N-propylacetamide
SMILESCCC/N=C1/C=C2C3(CCC4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5C[C@H](OCC(=O)NCCC)[C@@]24O)O[C@@H]1C(C)(C)O3
InChIInChI=1S/C35H47N3O5/c1-7-15-36-25-19-26-34(42-30(25)31(3,4)43-34)14-13-32(5)33(6)21(17-23-22-11-9-10-12-24(22)38-29(23)33)18-27(35(26,32)40)41-20-28(39)37-16-8-2/h9-12,19,21,27,30,38,40H,7-8,13-18,20H2,1-6H3,(H,37,39)/b36-25-/t21-,27+,30+,32?,33-,34?,35+/m1/s1
InChIKeyHLFUKIXSGDLJEL-ZGXAOPNXSA-N
MW589.78 g/mol
LogP5.13
Rot. Bonds7

About 2-[[(5S,16R,18S,19S,23S)-19-hydroxy-4,5,24,24-tetramethyl-22-propylimino-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]-N-propylacetamide

2-[[(5S,16R,18S,19S,23S)-19-hydroxy-4,5,24,24-tetramethyl-22-propylimino-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]-N-propylacetamide (PubChem CID 71019053) has the molecular formula C35H47N3O5 and a molecular weight of 589.78 g/mol. Its IUPAC name is 2-[[(5S,16R,18S,19S,23S)-19-hydroxy-4,5,24,24-tetramethyl-22-propylimino-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]-N-propylacetamide.

Molecular Properties

Compound Name2-[[(5S,16R,18S,19S,23S)-19-hydroxy-4,5,24,24-tetramethyl-22-propylimino-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]-N-propylacetamide
PubChem CID71019053
Molecular FormulaC35H47N3O5
Molecular Weight589.78 g/mol
Exact Mass589.35
IUPAC Name2-[[(5S,16R,18S,19S,23S)-19-hydroxy-4,5,24,24-tetramethyl-22-propylimino-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]-N-propylacetamide
SMILESCCC/N=C1/C=C2C3(CCC4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5C[C@H](OCC(=O)NCCC)[C@@]24O)O[C@@H]1C(C)(C)O3
InChIInChI=1S/C35H47N3O5/c1-7-15-36-25-19-26-34(42-30(25)31(3,4)43-34)14-13-32(5)33(6)21(17-23-22-11-9-10-12-24(22)38-29(23)33)18-27(35(26,32)40)41-20-28(39)37-16-8-2/h9-12,19,21,27,30,38,40H,7-8,13-18,20H2,1-6H3,(H,37,39)/b36-25-/t21-,27+,30+,32?,33-,34?,35+/m1/s1
InChIKeyHLFUKIXSGDLJEL-ZGXAOPNXSA-N
XLogP5.13
TPSA105.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[(5S,16R,18S,19S,23S)-19-hydroxy-4,5,24,24-tetramethyl-22-propylimino-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]-N-propylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5S,16R,18S,19S,23S)-19-hydroxy-4,5,24,24-tetramethyl-22-propylimino-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]-N-propylacetamide?
The IUPAC name of 2-[[(5S,16R,18S,19S,23S)-19-hydroxy-4,5,24,24-tetramethyl-22-propylimino-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]-N-propylacetamide (CID 71019053) is 2-[[(5S,16R,18S,19S,23S)-19-hydroxy-4,5,24,24-tetramethyl-22-propylimino-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]-N-propylacetamide.
What is the SMILES notation for 2-[[(5S,16R,18S,19S,23S)-19-hydroxy-4,5,24,24-tetramethyl-22-propylimino-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]-N-propylacetamide?
The canonical SMILES for 2-[[(5S,16R,18S,19S,23S)-19-hydroxy-4,5,24,24-tetramethyl-22-propylimino-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]-N-propylacetamide is CCC/N=C1/C=C2C3(CCC4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5C[C@H](OCC(=O)NCCC)[C@@]24O)O[C@@H]1C(C)(C)O3.
What is the InChIKey of 2-[[(5S,16R,18S,19S,23S)-19-hydroxy-4,5,24,24-tetramethyl-22-propylimino-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]-N-propylacetamide?
The InChIKey is HLFUKIXSGDLJEL-ZGXAOPNXSA-N. The full InChI is InChI=1S/C35H47N3O5/c1-7-15-36-25-19-26-34(42-30(25)31(3,4)43-34)14-13-32(5)33(6)21(17-23-22-11-9-10-12-24(22)38-29(23)33)18-27(35(26,32)40)41-20-28(39)37-16-8-2/h9-12,19,21,27,30,38,40H,7-8,13-18,20H2,1-6H3,(H,37,39)/b36-25-/t21-,27+,30+,32?,33-,34?,35+/m1/s1.
What are the key properties of 2-[[(5S,16R,18S,19S,23S)-19-hydroxy-4,5,24,24-tetramethyl-22-propylimino-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]-N-propylacetamide?
2-[[(5S,16R,18S,19S,23S)-19-hydroxy-4,5,24,24-tetramethyl-22-propylimino-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]-N-propylacetamide has a molecular weight of 589.78 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S,16R,18S,19S,23S)-19-hydroxy-4,5,24,24-tetramethyl-22-propylimino-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]-N-propylacetamide is sourced from PubChem (CID 71019053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).