N-[(1R,3S,5R,6S,7R,9R,11R,12S,13S,14R,16R,17R,18S,19S,20R,25R,27R,28R,29R,31R)-6,12,13,17,18,19,23,29-octahydroxy-5,11,27-tris(hydroxymethyl)-23-oxo-28-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,15,22,24,26,30-nonaoxa-23λ5-phosphapentacyclo[23.3.1.13,7.116,20.09,14]hentriacontan-31-yl]acetamide

C32H54NO27P — CID 156616055

About N-[(1R,3S,5R,6S,7R,9R,11R,12S,13S,14R,16R,17R,18S,19S,20R,25R,27R,28R,29R,31R)-6,12,13,17,18,19,23,29-octahydroxy-5,11,27-tris(hydroxymethyl)-23-oxo-28-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,15,22,24,26,30-nonaoxa-23λ5-phosphapentacyclo[23.3.1.13,7.116,20.09,14]hentriacontan-31-yl]acetamide

N-[(1R,3S,5R,6S,7R,9R,11R,12S,13S,14R,16R,17R,18S,19S,20R,25R,27R,28R,29R,31R)-6,12,13,17,18,19,23,29-octahydroxy-5,11,27-tris(hydroxymethyl)-23-oxo-28-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,15,22,24,26,30-nonaoxa-23λ5-phosphapentacyclo[23.3.1.13,7.116,20.09,14]hentriacontan-31-yl]acetamide (PubChem CID 156616055) has the molecular formula C32H54NO27P and a molecular weight of 915.74 g/mol. Its IUPAC name is N-[(1R,3S,5R,6S,7R,9R,11R,12S,13S,14R,16R,17R,18S,19S,20R,25R,27R,28R,29R,31R)-6,12,13,17,18,19,23,29-octahydroxy-5,11,27-tris(hydroxymethyl)-23-oxo-28-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,15,22,24,26,30-nonaoxa-23λ5-phosphapentacyclo[23.3.1.13,7.116,20.09,14]hentriacontan-31-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1R,3S,5R,6S,7R,9R,11R,12S,13S,14R,16R,17R,18S,19S,20R,25R,27R,28R,29R,31R)-6,12,13,17,18,19,23,29-octahydroxy-5,11,27-tris(hydroxymethyl)-23-oxo-28-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,15,22,24,26,30-nonaoxa-23λ5-phosphapentacyclo[23.3.1.13,7.116,20.09,14]hentriacontan-31-yl]acetamide
• PubChem CID: 156616055
• Molecular Formula: C32H54NO27P
• Molecular Weight: 915.74 g/mol
• Exact Mass: 915.26
• IUPAC Name: N-[(1R,3S,5R,6S,7R,9R,11R,12S,13S,14R,16R,17R,18S,19S,20R,25R,27R,28R,29R,31R)-6,12,13,17,18,19,23,29-octahydroxy-5,11,27-tris(hydroxymethyl)-23-oxo-28-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,15,22,24,26,30-nonaoxa-23λ5-phosphapentacyclo[23.3.1.13,7.116,20.09,14]hentriacontan-31-yl]acetamide
• SMILES: CC(=O)N[C@H]1[C@@H]2O[C@@H]3[C@@H](O)[C@H](O[C@H](CO)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)OP(=O)(O)OC[C@H]3O[C@H](O[C@H]4[C@H](O[C@H]1[C@H](O)[C@@H](CO)O2)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O
• InChI: InChI=1S/C32H54NO27P/c1-7-14(38)18(42)21(45)29(51-7)56-24-11(5-36)54-31-23(47)26(24)58-28-13(33-8(2)37)25(17(41)10(4-35)52-28)57-32-27(20(44)15(39)9(3-34)53-32)59-30-22(46)19(43)16(40)12(55-30)6-50-61(48,49)60-31/h7,9-32,34-36,38-47H,3-6H2,1-2H3,(H,33,37)(H,48,49)/t7-,9+,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-/m0/s1
• InChIKey: NFGQIAPFQXLQLN-XIXSVPFUSA-N
• XLogP: -9.59
• TPSA: 430.92 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.74
LogP ≤ 5	-9.59
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S,5R,6S,7R,9R,11R,12S,13S,14R,16R,17R,18S,19S,20R,25R,27R,28R,29R,31R)-6,12,13,17,18,19,23,29-octahydroxy-5,11,27-tris(hydroxymethyl)-23-oxo-28-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,15,22,24,26,30-nonaoxa-23λ5-phosphapentacyclo[23.3.1.13,7.116,20.09,14]hentriacontan-31-yl]acetamide?

The IUPAC name of N-[(1R,3S,5R,6S,7R,9R,11R,12S,13S,14R,16R,17R,18S,19S,20R,25R,27R,28R,29R,31R)-6,12,13,17,18,19,23,29-octahydroxy-5,11,27-tris(hydroxymethyl)-23-oxo-28-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,15,22,24,26,30-nonaoxa-23λ5-phosphapentacyclo[23.3.1.13,7.116,20.09,14]hentriacontan-31-yl]acetamide (CID 156616055) is N-[(1R,3S,5R,6S,7R,9R,11R,12S,13S,14R,16R,17R,18S,19S,20R,25R,27R,28R,29R,31R)-6,12,13,17,18,19,23,29-octahydroxy-5,11,27-tris(hydroxymethyl)-23-oxo-28-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,15,22,24,26,30-nonaoxa-23λ5-phosphapentacyclo[23.3.1.13,7.116,20.09,14]hentriacontan-31-yl]acetamide.

What is the SMILES notation for N-[(1R,3S,5R,6S,7R,9R,11R,12S,13S,14R,16R,17R,18S,19S,20R,25R,27R,28R,29R,31R)-6,12,13,17,18,19,23,29-octahydroxy-5,11,27-tris(hydroxymethyl)-23-oxo-28-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,15,22,24,26,30-nonaoxa-23λ5-phosphapentacyclo[23.3.1.13,7.116,20.09,14]hentriacontan-31-yl]acetamide?

The canonical SMILES for N-[(1R,3S,5R,6S,7R,9R,11R,12S,13S,14R,16R,17R,18S,19S,20R,25R,27R,28R,29R,31R)-6,12,13,17,18,19,23,29-octahydroxy-5,11,27-tris(hydroxymethyl)-23-oxo-28-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,15,22,24,26,30-nonaoxa-23λ5-phosphapentacyclo[23.3.1.13,7.116,20.09,14]hentriacontan-31-yl]acetamide is CC(=O)N[C@H]1[C@@H]2O[C@@H]3[C@@H](O)[C@H](O[C@H](CO)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)OP(=O)(O)OC[C@H]3O[C@H](O[C@H]4[C@H](O[C@H]1[C@H](O)[C@@H](CO)O2)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O.

What is the InChIKey of N-[(1R,3S,5R,6S,7R,9R,11R,12S,13S,14R,16R,17R,18S,19S,20R,25R,27R,28R,29R,31R)-6,12,13,17,18,19,23,29-octahydroxy-5,11,27-tris(hydroxymethyl)-23-oxo-28-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,15,22,24,26,30-nonaoxa-23λ5-phosphapentacyclo[23.3.1.13,7.116,20.09,14]hentriacontan-31-yl]acetamide?

The InChIKey is NFGQIAPFQXLQLN-XIXSVPFUSA-N. The full InChI is InChI=1S/C32H54NO27P/c1-7-14(38)18(42)21(45)29(51-7)56-24-11(5-36)54-31-23(47)26(24)58-28-13(33-8(2)37)25(17(41)10(4-35)52-28)57-32-27(20(44)15(39)9(3-34)53-32)59-30-22(46)19(43)16(40)12(55-30)6-50-61(48,49)60-31/h7,9-32,34-36,38-47H,3-6H2,1-2H3,(H,33,37)(H,48,49)/t7-,9+,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-/m0/s1.

What are the key properties of N-[(1R,3S,5R,6S,7R,9R,11R,12S,13S,14R,16R,17R,18S,19S,20R,25R,27R,28R,29R,31R)-6,12,13,17,18,19,23,29-octahydroxy-5,11,27-tris(hydroxymethyl)-23-oxo-28-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,15,22,24,26,30-nonaoxa-23λ5-phosphapentacyclo[23.3.1.13,7.116,20.09,14]hentriacontan-31-yl]acetamide?

N-[(1R,3S,5R,6S,7R,9R,11R,12S,13S,14R,16R,17R,18S,19S,20R,25R,27R,28R,29R,31R)-6,12,13,17,18,19,23,29-octahydroxy-5,11,27-tris(hydroxymethyl)-23-oxo-28-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,15,22,24,26,30-nonaoxa-23λ5-phosphapentacyclo[23.3.1.13,7.116,20.09,14]hentriacontan-31-yl]acetamide has a molecular weight of 915.74 g/mol, XLogP of -9.59, 6 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3S,5R,6S,7R,9R,11R,12S,13S,14R,16R,17R,18S,19S,20R,25R,27R,28R,29R,31R)-6,12,13,17,18,19,23,29-octahydroxy-5,11,27-tris(hydroxymethyl)-23-oxo-28-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,4,8,10,15,22,24,26,30-nonaoxa-23λ5-phosphapentacyclo[23.3.1.13,7.116,20.09,14]hentriacontan-31-yl]acetamide is sourced from PubChem (CID 156616055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).