(1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-(azetidin-1-yl)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

C51H79NO13 — CID 10147719

About (1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-(azetidin-1-yl)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

(1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-(azetidin-1-yl)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (PubChem CID 10147719) has the molecular formula C51H79NO13 and a molecular weight of 914.19 g/mol. Its IUPAC name is (1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-(azetidin-1-yl)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one.

Molecular Properties

• Compound Name: (1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-(azetidin-1-yl)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
• PubChem CID: 10147719
• Molecular Formula: C51H79NO13
• Molecular Weight: 914.19 g/mol
• Exact Mass: 913.56
• IUPAC Name: (1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-(azetidin-1-yl)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
• SMILES: CCC(C)[C@H]1OC2(CC[C@@H]1C)CC1CC(C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](N5CCC5)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\COC4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
• InChI: InChI=1S/C51H79NO13/c1-11-28(2)46-31(5)18-19-50(65-46)26-37-23-36(64-50)17-16-30(4)45(29(3)14-12-15-35-27-58-48-44(53)32(6)22-38(49(54)61-37)51(35,48)55)62-42-25-40(57-10)47(34(8)60-42)63-41-24-39(56-9)43(33(7)59-41)52-20-13-21-52/h12,14-16,22,28-29,31,33-34,36-48,53,55H,11,13,17-21,23-27H2,1-10H3/b14-12+,30-16+,35-15+/t28?,29-,31-,33-,34-,36?,37?,38-,39-,40-,41-,42-,43+,44+,45-,46+,47-,48?,50?,51+/m0/s1
• InChIKey: NCYPIUIDSLRHLU-JHXAZKHXSA-N
• XLogP: 6.31
• TPSA: 153.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.19
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-(azetidin-1-yl)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?

The IUPAC name of (1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-(azetidin-1-yl)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (CID 10147719) is (1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-(azetidin-1-yl)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one.

What is the SMILES notation for (1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-(azetidin-1-yl)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?

The canonical SMILES for (1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-(azetidin-1-yl)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one is CCC(C)[C@H]1OC2(CC[C@@H]1C)CC1CC(C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](N5CCC5)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\COC4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.

What is the InChIKey of (1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-(azetidin-1-yl)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?

The InChIKey is NCYPIUIDSLRHLU-JHXAZKHXSA-N. The full InChI is InChI=1S/C51H79NO13/c1-11-28(2)46-31(5)18-19-50(65-46)26-37-23-36(64-50)17-16-30(4)45(29(3)14-12-15-35-27-58-48-44(53)32(6)22-38(49(54)61-37)51(35,48)55)62-42-25-40(57-10)47(34(8)60-42)63-41-24-39(56-9)43(33(7)59-41)52-20-13-21-52/h12,14-16,22,28-29,31,33-34,36-48,53,55H,11,13,17-21,23-27H2,1-10H3/b14-12+,30-16+,35-15+/t28?,29-,31-,33-,34-,36?,37?,38-,39-,40-,41-,42-,43+,44+,45-,46+,47-,48?,50?,51+/m0/s1.

What are the key properties of (1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-(azetidin-1-yl)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?

(1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-(azetidin-1-yl)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one has a molecular weight of 914.19 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5'S,6'R,10E,12S,13S,14E,16E,21R,24S)-12-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-(azetidin-1-yl)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one is sourced from PubChem (CID 10147719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).