[(1R,2S,7S,10S,11S,14R,15S,16S,17S,18S,20R,23R)-7-[(2S,3S,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-18-yl] acetate

C47H75NO16 — CID 154730774

About [(1R,2S,7S,10S,11S,14R,15S,16S,17S,18S,20R,23R)-7-[(2S,3S,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-18-yl] acetate

[(1R,2S,7S,10S,11S,14R,15S,16S,17S,18S,20R,23R)-7-[(2S,3S,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-18-yl] acetate (PubChem CID 154730774) has the molecular formula C47H75NO16 and a molecular weight of 910.11 g/mol. Its IUPAC name is [(1R,2S,7S,10S,11S,14R,15S,16S,17S,18S,20R,23R)-7-[(2S,3S,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-18-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,7S,10S,11S,14R,15S,16S,17S,18S,20R,23R)-7-[(2S,3S,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-18-yl] acetate
• PubChem CID: 154730774
• Molecular Formula: C47H75NO16
• Molecular Weight: 910.11 g/mol
• Exact Mass: 909.51
• IUPAC Name: [(1R,2S,7S,10S,11S,14R,15S,16S,17S,18S,20R,23R)-7-[(2S,3S,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-18-yl] acetate
• SMILES: CC(=O)O[C@H]1C[C@@H](C)CN2[C@H]1[C@@H](C)[C@@H]1[C@H]2C[C@@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@@]12C
• InChI: InChI=1S/C47H75NO16/c1-19-14-30(60-23(5)50)33-20(2)32-29(48(33)17-19)16-28-26-9-8-24-15-25(10-12-46(24,6)27(26)11-13-47(28,32)7)61-45-42(64-44-39(56)37(54)35(52)22(4)59-44)40(57)41(31(18-49)62-45)63-43-38(55)36(53)34(51)21(3)58-43/h8,19-22,25-45,49,51-57H,9-18H2,1-7H3/t19-,20+,21+,22-,25+,26-,27+,28-,29-,30+,31-,32-,33+,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44+,45+,46-,47-/m1/s1
• InChIKey: XMZHRQCSOUZPRM-KRNNGWIJSA-N
• XLogP: 0.72
• TPSA: 246.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.11
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,7S,10S,11S,14R,15S,16S,17S,18S,20R,23R)-7-[(2S,3S,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-18-yl] acetate?

The IUPAC name of [(1R,2S,7S,10S,11S,14R,15S,16S,17S,18S,20R,23R)-7-[(2S,3S,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-18-yl] acetate (CID 154730774) is [(1R,2S,7S,10S,11S,14R,15S,16S,17S,18S,20R,23R)-7-[(2S,3S,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-18-yl] acetate.

What is the SMILES notation for [(1R,2S,7S,10S,11S,14R,15S,16S,17S,18S,20R,23R)-7-[(2S,3S,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-18-yl] acetate?

The canonical SMILES for [(1R,2S,7S,10S,11S,14R,15S,16S,17S,18S,20R,23R)-7-[(2S,3S,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-18-yl] acetate is CC(=O)O[C@H]1C[C@@H](C)CN2[C@H]1[C@@H](C)[C@@H]1[C@H]2C[C@@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@@]12C.

What is the InChIKey of [(1R,2S,7S,10S,11S,14R,15S,16S,17S,18S,20R,23R)-7-[(2S,3S,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-18-yl] acetate?

The InChIKey is XMZHRQCSOUZPRM-KRNNGWIJSA-N. The full InChI is InChI=1S/C47H75NO16/c1-19-14-30(60-23(5)50)33-20(2)32-29(48(33)17-19)16-28-26-9-8-24-15-25(10-12-46(24,6)27(26)11-13-47(28,32)7)61-45-42(64-44-39(56)37(54)35(52)22(4)59-44)40(57)41(31(18-49)62-45)63-43-38(55)36(53)34(51)21(3)58-43/h8,19-22,25-45,49,51-57H,9-18H2,1-7H3/t19-,20+,21+,22-,25+,26-,27+,28-,29-,30+,31-,32-,33+,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44+,45+,46-,47-/m1/s1.

What are the key properties of [(1R,2S,7S,10S,11S,14R,15S,16S,17S,18S,20R,23R)-7-[(2S,3S,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-18-yl] acetate?

[(1R,2S,7S,10S,11S,14R,15S,16S,17S,18S,20R,23R)-7-[(2S,3S,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-18-yl] acetate has a molecular weight of 910.11 g/mol, XLogP of 0.72, 8 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,7S,10S,11S,14R,15S,16S,17S,18S,20R,23R)-7-[(2S,3S,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-18-yl] acetate is sourced from PubChem (CID 154730774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).