[(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-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] (2S)-2-(dimethylamino)-3-methylbutanoate

C34H44N2O6 — CID 10460796

About [(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-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] (2S)-2-(dimethylamino)-3-methylbutanoate

[(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-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] (2S)-2-(dimethylamino)-3-methylbutanoate (PubChem CID 10460796) has the molecular formula C34H44N2O6 and a molecular weight of 576.73 g/mol. Its IUPAC name is [(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-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] (2S)-2-(dimethylamino)-3-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-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] (2S)-2-(dimethylamino)-3-methylbutanoate
• PubChem CID: 10460796
• Molecular Formula: C34H44N2O6
• Molecular Weight: 576.73 g/mol
• Exact Mass: 576.32
• IUPAC Name: [(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-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] (2S)-2-(dimethylamino)-3-methylbutanoate
• SMILES: CC(C)[C@@H](C(=O)O[C@H]1C[C@H]2Cc3c([nH]c4ccccc34)[C@]2(C)[C@@]2(C)CC[C@@]34O[C@@H](C(=O)C=C3[C@]12O)C(C)(C)O4)N(C)C
• InChI: InChI=1S/C34H44N2O6/c1-18(2)26(36(7)8)29(38)40-25-16-19-15-21-20-11-9-10-12-22(20)35-27(21)32(19,6)31(5)13-14-33-24(34(25,31)39)17-23(37)28(41-33)30(3,4)42-33/h9-12,17-19,25-26,28,35,39H,13-16H2,1-8H3/t19-,25+,26+,28+,31-,32-,33+,34+/m1/s1
• InChIKey: GXPHIUYLJYRQDY-ZDDJJTGQSA-N
• XLogP: 4.43
• TPSA: 101.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-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] (2S)-2-(dimethylamino)-3-methylbutanoate?

The IUPAC name of [(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-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] (2S)-2-(dimethylamino)-3-methylbutanoate (CID 10460796) is [(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-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] (2S)-2-(dimethylamino)-3-methylbutanoate.

What is the SMILES notation for [(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-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] (2S)-2-(dimethylamino)-3-methylbutanoate?

The canonical SMILES for [(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-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] (2S)-2-(dimethylamino)-3-methylbutanoate is CC(C)[C@@H](C(=O)O[C@H]1C[C@H]2Cc3c([nH]c4ccccc34)[C@]2(C)[C@@]2(C)CC[C@@]34O[C@@H](C(=O)C=C3[C@]12O)C(C)(C)O4)N(C)C.

What is the InChIKey of [(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-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] (2S)-2-(dimethylamino)-3-methylbutanoate?

The InChIKey is GXPHIUYLJYRQDY-ZDDJJTGQSA-N. The full InChI is InChI=1S/C34H44N2O6/c1-18(2)26(36(7)8)29(38)40-25-16-19-15-21-20-11-9-10-12-22(20)35-27(21)32(19,6)31(5)13-14-33-24(34(25,31)39)17-23(37)28(41-33)30(3,4)42-33/h9-12,17-19,25-26,28,35,39H,13-16H2,1-8H3/t19-,25+,26+,28+,31-,32-,33+,34+/m1/s1.

What are the key properties of [(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-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] (2S)-2-(dimethylamino)-3-methylbutanoate?

[(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-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] (2S)-2-(dimethylamino)-3-methylbutanoate has a molecular weight of 576.73 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-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] (2S)-2-(dimethylamino)-3-methylbutanoate is sourced from PubChem (CID 10460796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).