3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(2S,13S)-22-hydroxy-5-(2-methylpropyl)-3,7,9,15-tetraoxaheptacyclo[14.13.0.02,13.04,12.06,10.017,27.019,24]nonacosa-1(29),4,6(10),11,16,19(24),20,22,27-nonaen-28-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid

C40H45NO15 — CID 162962867

About 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(2S,13S)-22-hydroxy-5-(2-methylpropyl)-3,7,9,15-tetraoxaheptacyclo[14.13.0.02,13.04,12.06,10.017,27.019,24]nonacosa-1(29),4,6(10),11,16,19(24),20,22,27-nonaen-28-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(2S,13S)-22-hydroxy-5-(2-methylpropyl)-3,7,9,15-tetraoxaheptacyclo[14.13.0.02,13.04,12.06,10.017,27.019,24]nonacosa-1(29),4,6(10),11,16,19(24),20,22,27-nonaen-28-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162962867) has the molecular formula C40H45NO15 and a molecular weight of 779.79 g/mol. Its IUPAC name is 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(2S,13S)-22-hydroxy-5-(2-methylpropyl)-3,7,9,15-tetraoxaheptacyclo[14.13.0.02,13.04,12.06,10.017,27.019,24]nonacosa-1(29),4,6(10),11,16,19(24),20,22,27-nonaen-28-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(2S,13S)-22-hydroxy-5-(2-methylpropyl)-3,7,9,15-tetraoxaheptacyclo[14.13.0.02,13.04,12.06,10.017,27.019,24]nonacosa-1(29),4,6(10),11,16,19(24),20,22,27-nonaen-28-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 162962867
• Molecular Formula: C40H45NO15
• Molecular Weight: 779.79 g/mol
• Exact Mass: 779.28
• IUPAC Name: 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(2S,13S)-22-hydroxy-5-(2-methylpropyl)-3,7,9,15-tetraoxaheptacyclo[14.13.0.02,13.04,12.06,10.017,27.019,24]nonacosa-1(29),4,6(10),11,16,19(24),20,22,27-nonaen-28-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: CC(C)Cc1c2c(cc3c1O[C@@H]1c4cc(OO[C@H]5[C@H](OCCN)O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H]5O)c5c(c4OC[C@H]31)Cc1ccc(O)cc1CC5)OCO2
• InChI: InChI=1S/C40H45NO15/c1-18(2)9-25-36-24(12-29-38(25)52-17-51-29)27-15-50-35-23-11-20-3-5-21(42)10-19(20)4-6-22(23)28(13-26(35)37(27)54-36)55-56-39-34(47)33(46)30(53-40(39)48-8-7-41)16-49-32(45)14-31(43)44/h3,5,10,12-13,18,27,30,33-34,37,39-40,42,46-47H,4,6-9,11,14-17,41H2,1-2H3,(H,43,44)/t27-,30-,33-,34+,37-,39-,40-/m1/s1
• InChIKey: ORHUUEKEFQWRCJ-GJORHJDXSA-N
• XLogP: 2.74
• TPSA: 224.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.79
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(2S,13S)-22-hydroxy-5-(2-methylpropyl)-3,7,9,15-tetraoxaheptacyclo[14.13.0.02,13.04,12.06,10.017,27.019,24]nonacosa-1(29),4,6(10),11,16,19(24),20,22,27-nonaen-28-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(2S,13S)-22-hydroxy-5-(2-methylpropyl)-3,7,9,15-tetraoxaheptacyclo[14.13.0.02,13.04,12.06,10.017,27.019,24]nonacosa-1(29),4,6(10),11,16,19(24),20,22,27-nonaen-28-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid (CID 162962867) is 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(2S,13S)-22-hydroxy-5-(2-methylpropyl)-3,7,9,15-tetraoxaheptacyclo[14.13.0.02,13.04,12.06,10.017,27.019,24]nonacosa-1(29),4,6(10),11,16,19(24),20,22,27-nonaen-28-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(2S,13S)-22-hydroxy-5-(2-methylpropyl)-3,7,9,15-tetraoxaheptacyclo[14.13.0.02,13.04,12.06,10.017,27.019,24]nonacosa-1(29),4,6(10),11,16,19(24),20,22,27-nonaen-28-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(2S,13S)-22-hydroxy-5-(2-methylpropyl)-3,7,9,15-tetraoxaheptacyclo[14.13.0.02,13.04,12.06,10.017,27.019,24]nonacosa-1(29),4,6(10),11,16,19(24),20,22,27-nonaen-28-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid is CC(C)Cc1c2c(cc3c1O[C@@H]1c4cc(OO[C@H]5[C@H](OCCN)O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H]5O)c5c(c4OC[C@H]31)Cc1ccc(O)cc1CC5)OCO2.

What is the InChIKey of 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(2S,13S)-22-hydroxy-5-(2-methylpropyl)-3,7,9,15-tetraoxaheptacyclo[14.13.0.02,13.04,12.06,10.017,27.019,24]nonacosa-1(29),4,6(10),11,16,19(24),20,22,27-nonaen-28-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is ORHUUEKEFQWRCJ-GJORHJDXSA-N. The full InChI is InChI=1S/C40H45NO15/c1-18(2)9-25-36-24(12-29-38(25)52-17-51-29)27-15-50-35-23-11-20-3-5-21(42)10-19(20)4-6-22(23)28(13-26(35)37(27)54-36)55-56-39-34(47)33(46)30(53-40(39)48-8-7-41)16-49-32(45)14-31(43)44/h3,5,10,12-13,18,27,30,33-34,37,39-40,42,46-47H,4,6-9,11,14-17,41H2,1-2H3,(H,43,44)/t27-,30-,33-,34+,37-,39-,40-/m1/s1.

What are the key properties of 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(2S,13S)-22-hydroxy-5-(2-methylpropyl)-3,7,9,15-tetraoxaheptacyclo[14.13.0.02,13.04,12.06,10.017,27.019,24]nonacosa-1(29),4,6(10),11,16,19(24),20,22,27-nonaen-28-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(2S,13S)-22-hydroxy-5-(2-methylpropyl)-3,7,9,15-tetraoxaheptacyclo[14.13.0.02,13.04,12.06,10.017,27.019,24]nonacosa-1(29),4,6(10),11,16,19(24),20,22,27-nonaen-28-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 779.79 g/mol, XLogP of 2.74, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,4S,5R,6R)-6-(2-aminoethoxy)-3,4-dihydroxy-5-[[(2S,13S)-22-hydroxy-5-(2-methylpropyl)-3,7,9,15-tetraoxaheptacyclo[14.13.0.02,13.04,12.06,10.017,27.019,24]nonacosa-1(29),4,6(10),11,16,19(24),20,22,27-nonaen-28-yl]peroxy]oxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162962867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).