1-[(2S,4R)-5-(3-amino-2-hydroxypropyl)-4-methoxy-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(2S)-3-methylidene-5-propyloxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(7S,14R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one

C41H63NO11 — CID 163824246

About 1-[(2S,4R)-5-(3-amino-2-hydroxypropyl)-4-methoxy-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(2S)-3-methylidene-5-propyloxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(7S,14R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one

1-[(2S,4R)-5-(3-amino-2-hydroxypropyl)-4-methoxy-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(2S)-3-methylidene-5-propyloxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(7S,14R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one (PubChem CID 163824246) has the molecular formula C41H63NO11 and a molecular weight of 745.95 g/mol. Its IUPAC name is 1-[(2S,4R)-5-(3-amino-2-hydroxypropyl)-4-methoxy-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(2S)-3-methylidene-5-propyloxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(7S,14R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(2S,4R)-5-(3-amino-2-hydroxypropyl)-4-methoxy-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(2S)-3-methylidene-5-propyloxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(7S,14R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one
• PubChem CID: 163824246
• Molecular Formula: C41H63NO11
• Molecular Weight: 745.95 g/mol
• Exact Mass: 745.44
• IUPAC Name: 1-[(2S,4R)-5-(3-amino-2-hydroxypropyl)-4-methoxy-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(2S)-3-methylidene-5-propyloxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(7S,14R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one
• SMILES: C=C1C(C[C@@H]2OC(CC(O)CN)[C@H](OC)C2CC(=O)CC2CC[C@@H]3OC4C5O[C@@H]6CC(OC5C3O2)OC46)O[C@@H](CC[C@@H]2OC(CCC)CC2=C)C[C@H]1C
• InChI: InChI=1S/C41H63NO11/c1-6-7-25-13-21(3)29(46-25)10-8-26-12-20(2)22(4)31(47-26)17-32-28(36(45-5)33(49-32)16-24(44)19-42)15-23(43)14-27-9-11-30-37(48-27)40-41-39(50-30)38-34(51-41)18-35(52-38)53-40/h20,24-41,44H,3-4,6-19,42H2,1-2,5H3/t20-,24?,25?,26+,27?,28?,29+,30+,31?,32+,33?,34-,35?,36-,37?,38?,39?,40?,41?/m1/s1
• InChIKey: NYAXAKBCQWGGEB-QOFAGBQDSA-N
• XLogP: 4.07
• TPSA: 146.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.95
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-5-(3-amino-2-hydroxypropyl)-4-methoxy-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(2S)-3-methylidene-5-propyloxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(7S,14R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one?

The IUPAC name of 1-[(2S,4R)-5-(3-amino-2-hydroxypropyl)-4-methoxy-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(2S)-3-methylidene-5-propyloxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(7S,14R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one (CID 163824246) is 1-[(2S,4R)-5-(3-amino-2-hydroxypropyl)-4-methoxy-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(2S)-3-methylidene-5-propyloxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(7S,14R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one.

What is the SMILES notation for 1-[(2S,4R)-5-(3-amino-2-hydroxypropyl)-4-methoxy-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(2S)-3-methylidene-5-propyloxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(7S,14R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one?

The canonical SMILES for 1-[(2S,4R)-5-(3-amino-2-hydroxypropyl)-4-methoxy-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(2S)-3-methylidene-5-propyloxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(7S,14R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one is C=C1C(C[C@@H]2OC(CC(O)CN)[C@H](OC)C2CC(=O)CC2CC[C@@H]3OC4C5O[C@@H]6CC(OC5C3O2)OC46)O[C@@H](CC[C@@H]2OC(CCC)CC2=C)C[C@H]1C.

What is the InChIKey of 1-[(2S,4R)-5-(3-amino-2-hydroxypropyl)-4-methoxy-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(2S)-3-methylidene-5-propyloxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(7S,14R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one?

The InChIKey is NYAXAKBCQWGGEB-QOFAGBQDSA-N. The full InChI is InChI=1S/C41H63NO11/c1-6-7-25-13-21(3)29(46-25)10-8-26-12-20(2)22(4)31(47-26)17-32-28(36(45-5)33(49-32)16-24(44)19-42)15-23(43)14-27-9-11-30-37(48-27)40-41-39(50-30)38-34(51-41)18-35(52-38)53-40/h20,24-41,44H,3-4,6-19,42H2,1-2,5H3/t20-,24?,25?,26+,27?,28?,29+,30+,31?,32+,33?,34-,35?,36-,37?,38?,39?,40?,41?/m1/s1.

What are the key properties of 1-[(2S,4R)-5-(3-amino-2-hydroxypropyl)-4-methoxy-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(2S)-3-methylidene-5-propyloxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(7S,14R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one?

1-[(2S,4R)-5-(3-amino-2-hydroxypropyl)-4-methoxy-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(2S)-3-methylidene-5-propyloxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(7S,14R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one has a molecular weight of 745.95 g/mol, XLogP of 4.07, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-5-(3-amino-2-hydroxypropyl)-4-methoxy-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(2S)-3-methylidene-5-propyloxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(7S,14R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one is sourced from PubChem (CID 163824246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).