3-[[(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]oxy]propyl phenyl hydrogen phosphate

C36H42NO9P — CID 42610931

About 3-[[(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]oxy]propyl phenyl hydrogen phosphate

3-[[(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]oxy]propyl phenyl hydrogen phosphate (PubChem CID 42610931) has the molecular formula C36H42NO9P and a molecular weight of 663.70 g/mol. Its IUPAC name is 3-[[(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]oxy]propyl phenyl hydrogen phosphate.

Molecular Properties

• Compound Name: 3-[[(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]oxy]propyl phenyl hydrogen phosphate
• PubChem CID: 42610931
• Molecular Formula: C36H42NO9P
• Molecular Weight: 663.70 g/mol
• Exact Mass: 663.26
• IUPAC Name: 3-[[(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]oxy]propyl phenyl hydrogen phosphate
• SMILES: CC1(C)OC23CC[C@]4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5C[C@H](OCCCOP(=O)(O)Oc5ccccc5)[C@@]4(O)C2=CC(=O)[C@@H]1O3
• InChI: InChI=1S/C36H42NO9P/c1-32(2)31-27(38)21-28-35(44-31,46-32)16-15-33(3)34(4)22(19-25-24-13-8-9-14-26(24)37-30(25)34)20-29(36(28,33)39)42-17-10-18-43-47(40,41)45-23-11-6-5-7-12-23/h5-9,11-14,21-22,29,31,37,39H,10,15-20H2,1-4H3,(H,40,41)/t22-,29+,31+,33-,34-,35?,36+/m1/s1
• InChIKey: KWDYANPTNGLXSI-JSYLYMTPSA-N
• XLogP: 5.90
• TPSA: 136.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.70
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(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]oxy]propyl phenyl hydrogen phosphate?

The IUPAC name of 3-[[(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]oxy]propyl phenyl hydrogen phosphate (CID 42610931) is 3-[[(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]oxy]propyl phenyl hydrogen phosphate.

What is the SMILES notation for 3-[[(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]oxy]propyl phenyl hydrogen phosphate?

The canonical SMILES for 3-[[(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]oxy]propyl phenyl hydrogen phosphate is CC1(C)OC23CC[C@]4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5C[C@H](OCCCOP(=O)(O)Oc5ccccc5)[C@@]4(O)C2=CC(=O)[C@@H]1O3.

What is the InChIKey of 3-[[(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]oxy]propyl phenyl hydrogen phosphate?

The InChIKey is KWDYANPTNGLXSI-JSYLYMTPSA-N. The full InChI is InChI=1S/C36H42NO9P/c1-32(2)31-27(38)21-28-35(44-31,46-32)16-15-33(3)34(4)22(19-25-24-13-8-9-14-26(24)37-30(25)34)20-29(36(28,33)39)42-17-10-18-43-47(40,41)45-23-11-6-5-7-12-23/h5-9,11-14,21-22,29,31,37,39H,10,15-20H2,1-4H3,(H,40,41)/t22-,29+,31+,33-,34-,35?,36+/m1/s1.

What are the key properties of 3-[[(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]oxy]propyl phenyl hydrogen phosphate?

3-[[(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]oxy]propyl phenyl hydrogen phosphate has a molecular weight of 663.70 g/mol, XLogP of 5.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(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]oxy]propyl phenyl hydrogen phosphate is sourced from PubChem (CID 42610931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).