(5'R,10E,12S,14E,16E,21E,24S)-12-[(4R,5R,6R)-5-[(2S,4S,5S,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-4',24-dihydroxy-21-hydroxyimino-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

C48H74N2O14 — CID 11650902

About (5'R,10E,12S,14E,16E,21E,24S)-12-[(4R,5R,6R)-5-[(2S,4S,5S,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-4',24-dihydroxy-21-hydroxyimino-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

(5'R,10E,12S,14E,16E,21E,24S)-12-[(4R,5R,6R)-5-[(2S,4S,5S,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-4',24-dihydroxy-21-hydroxyimino-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 11650902) has the molecular formula C48H74N2O14 and a molecular weight of 903.12 g/mol. Its IUPAC name is (5'R,10E,12S,14E,16E,21E,24S)-12-[(4R,5R,6R)-5-[(2S,4S,5S,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-4',24-dihydroxy-21-hydroxyimino-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: (5'R,10E,12S,14E,16E,21E,24S)-12-[(4R,5R,6R)-5-[(2S,4S,5S,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-4',24-dihydroxy-21-hydroxyimino-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: 11650902
• Molecular Formula: C48H74N2O14
• Molecular Weight: 903.12 g/mol
• Exact Mass: 902.51
• IUPAC Name: (5'R,10E,12S,14E,16E,21E,24S)-12-[(4R,5R,6R)-5-[(2S,4S,5S,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-4',24-dihydroxy-21-hydroxyimino-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)C1OC2(CC3CC(C/C=C(\C)[C@@H](OC4C[C@@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@@H](N)[C@H](C)O5)[C@@H](C)O4)C(C)/C=C/C=C4\COC5/C(=N/O)C(C)=CC(C(=O)O3)[C@]45O)O2)CC(O)[C@H]1C
• InChI: InChI=1S/C48H74N2O14/c1-11-24(2)43-28(6)35(51)22-47(64-43)21-33-18-32(63-47)16-15-26(4)42(61-39-20-37(56-10)44(30(8)59-39)62-38-19-36(55-9)40(49)29(7)58-38)25(3)13-12-14-31-23-57-45-41(50-54)27(5)17-34(46(52)60-33)48(31,45)53/h12-15,17,24-25,28-30,32-40,42-45,51,53-54H,11,16,18-23,49H2,1-10H3/b13-12+,26-15+,31-14+,50-41+/t24?,25?,28-,29+,30-,32?,33?,34?,35?,36+,37-,38+,39?,40+,42+,43?,44-,45?,47?,48-/m1/s1
• InChIKey: XIROZLGRZUEODL-VNKYJBDOSA-N
• XLogP: 5.01
• TPSA: 208.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.12
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5'R,10E,12S,14E,16E,21E,24S)-12-[(4R,5R,6R)-5-[(2S,4S,5S,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-4',24-dihydroxy-21-hydroxyimino-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 (5'R,10E,12S,14E,16E,21E,24S)-12-[(4R,5R,6R)-5-[(2S,4S,5S,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-4',24-dihydroxy-21-hydroxyimino-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 11650902) is (5'R,10E,12S,14E,16E,21E,24S)-12-[(4R,5R,6R)-5-[(2S,4S,5S,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-4',24-dihydroxy-21-hydroxyimino-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 (5'R,10E,12S,14E,16E,21E,24S)-12-[(4R,5R,6R)-5-[(2S,4S,5S,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-4',24-dihydroxy-21-hydroxyimino-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 (5'R,10E,12S,14E,16E,21E,24S)-12-[(4R,5R,6R)-5-[(2S,4S,5S,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-4',24-dihydroxy-21-hydroxyimino-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)C1OC2(CC3CC(C/C=C(\C)[C@@H](OC4C[C@@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@@H](N)[C@H](C)O5)[C@@H](C)O4)C(C)/C=C/C=C4\COC5/C(=N/O)C(C)=CC(C(=O)O3)[C@]45O)O2)CC(O)[C@H]1C.

What is the InChIKey of (5'R,10E,12S,14E,16E,21E,24S)-12-[(4R,5R,6R)-5-[(2S,4S,5S,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-4',24-dihydroxy-21-hydroxyimino-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 XIROZLGRZUEODL-VNKYJBDOSA-N. The full InChI is InChI=1S/C48H74N2O14/c1-11-24(2)43-28(6)35(51)22-47(64-43)21-33-18-32(63-47)16-15-26(4)42(61-39-20-37(56-10)44(30(8)59-39)62-38-19-36(55-9)40(49)29(7)58-38)25(3)13-12-14-31-23-57-45-41(50-54)27(5)17-34(46(52)60-33)48(31,45)53/h12-15,17,24-25,28-30,32-40,42-45,51,53-54H,11,16,18-23,49H2,1-10H3/b13-12+,26-15+,31-14+,50-41+/t24?,25?,28-,29+,30-,32?,33?,34?,35?,36+,37-,38+,39?,40+,42+,43?,44-,45?,47?,48-/m1/s1.

What are the key properties of (5'R,10E,12S,14E,16E,21E,24S)-12-[(4R,5R,6R)-5-[(2S,4S,5S,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-4',24-dihydroxy-21-hydroxyimino-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?

(5'R,10E,12S,14E,16E,21E,24S)-12-[(4R,5R,6R)-5-[(2S,4S,5S,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-4',24-dihydroxy-21-hydroxyimino-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 903.12 g/mol, XLogP of 5.01, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (5'R,10E,12S,14E,16E,21E,24S)-12-[(4R,5R,6R)-5-[(2S,4S,5S,6S)-5-amino-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6'-butan-2-yl-4',24-dihydroxy-21-hydroxyimino-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 11650902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).