(2S,3R,4S,5R)-2-[[(1S,2S,4S,12R,16S,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosa-5(10),6,8,13-tetraen-18-yl]oxy]oxane-3,4,5-triol

C35H51NO8 — CID 162914479

About (2S,3R,4S,5R)-2-[[(1S,2S,4S,12R,16S,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosa-5(10),6,8,13-tetraen-18-yl]oxy]oxane-3,4,5-triol

(2S,3R,4S,5R)-2-[[(1S,2S,4S,12R,16S,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosa-5(10),6,8,13-tetraen-18-yl]oxy]oxane-3,4,5-triol (PubChem CID 162914479) has the molecular formula C35H51NO8 and a molecular weight of 613.79 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[[(1S,2S,4S,12R,16S,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosa-5(10),6,8,13-tetraen-18-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-2-[[(1S,2S,4S,12R,16S,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosa-5(10),6,8,13-tetraen-18-yl]oxy]oxane-3,4,5-triol
• PubChem CID: 162914479
• Molecular Formula: C35H51NO8
• Molecular Weight: 613.79 g/mol
• Exact Mass: 613.36
• IUPAC Name: (2S,3R,4S,5R)-2-[[(1S,2S,4S,12R,16S,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosa-5(10),6,8,13-tetraen-18-yl]oxy]oxane-3,4,5-triol
• SMILES: Cc1cc([C@H](O)C(C)(C)O)nc2c1[C@@]1(C)C[C@H](O)[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@H]5CC=C4[C@]1(C)C2
• InChI: InChI=1S/C35H51NO8/c1-17-12-18(28(41)31(4,5)42)36-19-13-32(6)22-9-8-21-30(2,3)24(44-29-27(40)26(39)20(37)15-43-29)10-11-34(21)16-35(22,34)23(38)14-33(32,7)25(17)19/h9,12,20-21,23-24,26-29,37-42H,8,10-11,13-16H2,1-7H3/t20-,21-,23+,24+,26+,27-,28+,29+,32+,33-,34-,35+/m1/s1
• InChIKey: VZCHDTSLPKIGFC-HPTYKUFCSA-N
• XLogP: 2.75
• TPSA: 152.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.79
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[[(1S,2S,4S,12R,16S,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosa-5(10),6,8,13-tetraen-18-yl]oxy]oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R)-2-[[(1S,2S,4S,12R,16S,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosa-5(10),6,8,13-tetraen-18-yl]oxy]oxane-3,4,5-triol (CID 162914479) is (2S,3R,4S,5R)-2-[[(1S,2S,4S,12R,16S,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosa-5(10),6,8,13-tetraen-18-yl]oxy]oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R)-2-[[(1S,2S,4S,12R,16S,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosa-5(10),6,8,13-tetraen-18-yl]oxy]oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R)-2-[[(1S,2S,4S,12R,16S,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosa-5(10),6,8,13-tetraen-18-yl]oxy]oxane-3,4,5-triol is Cc1cc([C@H](O)C(C)(C)O)nc2c1[C@@]1(C)C[C@H](O)[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@H]5CC=C4[C@]1(C)C2.

What is the InChIKey of (2S,3R,4S,5R)-2-[[(1S,2S,4S,12R,16S,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosa-5(10),6,8,13-tetraen-18-yl]oxy]oxane-3,4,5-triol?

The InChIKey is VZCHDTSLPKIGFC-HPTYKUFCSA-N. The full InChI is InChI=1S/C35H51NO8/c1-17-12-18(28(41)31(4,5)42)36-19-13-32(6)22-9-8-21-30(2,3)24(44-29-27(40)26(39)20(37)15-43-29)10-11-34(21)16-35(22,34)23(38)14-33(32,7)25(17)19/h9,12,20-21,23-24,26-29,37-42H,8,10-11,13-16H2,1-7H3/t20-,21-,23+,24+,26+,27-,28+,29+,32+,33-,34-,35+/m1/s1.

What are the key properties of (2S,3R,4S,5R)-2-[[(1S,2S,4S,12R,16S,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosa-5(10),6,8,13-tetraen-18-yl]oxy]oxane-3,4,5-triol?

(2S,3R,4S,5R)-2-[[(1S,2S,4S,12R,16S,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosa-5(10),6,8,13-tetraen-18-yl]oxy]oxane-3,4,5-triol has a molecular weight of 613.79 g/mol, XLogP of 2.75, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-2-[[(1S,2S,4S,12R,16S,18S,21R)-8-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxy-4,6,12,17,17-pentamethyl-9-azahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosa-5(10),6,8,13-tetraen-18-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 162914479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).