[(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21E,24S)-6'-butan-2-yl-24-hydroxy-21-methoxyimino-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxy-4-methoxy-2-methyloxan-3-yl] (2Z)-2-methoxyimino-2-phenylacetate

C51H70N2O13 — CID 53243443

About [(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21E,24S)-6'-butan-2-yl-24-hydroxy-21-methoxyimino-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxy-4-methoxy-2-methyloxan-3-yl] (2Z)-2-methoxyimino-2-phenylacetate

[(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21E,24S)-6'-butan-2-yl-24-hydroxy-21-methoxyimino-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxy-4-methoxy-2-methyloxan-3-yl] (2Z)-2-methoxyimino-2-phenylacetate (PubChem CID 53243443) has the molecular formula C51H70N2O13 and a molecular weight of 919.12 g/mol. Its IUPAC name is [(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21E,24S)-6'-butan-2-yl-24-hydroxy-21-methoxyimino-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxy-4-methoxy-2-methyloxan-3-yl] (2Z)-2-methoxyimino-2-phenylacetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21E,24S)-6'-butan-2-yl-24-hydroxy-21-methoxyimino-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxy-4-methoxy-2-methyloxan-3-yl] (2Z)-2-methoxyimino-2-phenylacetate
• PubChem CID: 53243443
• Molecular Formula: C51H70N2O13
• Molecular Weight: 919.12 g/mol
• Exact Mass: 918.49
• IUPAC Name: [(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21E,24S)-6'-butan-2-yl-24-hydroxy-21-methoxyimino-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxy-4-methoxy-2-methyloxan-3-yl] (2Z)-2-methoxyimino-2-phenylacetate
• SMILES: CCC(C)[C@H]1OC2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](OC(=O)/C(=N\OC)c4ccccc4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4/C(=N/OC)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
• InChI: InChI=1S/C51H70N2O13/c1-11-29(2)45-32(5)22-23-50(66-45)27-38-25-37(65-50)21-20-31(4)44(30(3)16-15-19-36-28-60-47-42(52-58-9)33(6)24-39(48(54)62-38)51(36,47)56)63-41-26-40(57-8)46(34(7)61-41)64-49(55)43(53-59-10)35-17-13-12-14-18-35/h12-20,24,29-30,32,34,37-41,44-47,56H,11,21-23,25-28H2,1-10H3/b16-15+,31-20+,36-19+,52-42+,53-43-/t29?,30-,32-,34-,37+,38-,39-,40-,41-,44-,45+,46-,47+,50?,51+/m0/s1
• InChIKey: WWMNWXJOLKXAHX-TXXITNCASA-N
• XLogP: 7.31
• TPSA: 171.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.12
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21E,24S)-6'-butan-2-yl-24-hydroxy-21-methoxyimino-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxy-4-methoxy-2-methyloxan-3-yl] (2Z)-2-methoxyimino-2-phenylacetate?

The IUPAC name of [(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21E,24S)-6'-butan-2-yl-24-hydroxy-21-methoxyimino-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxy-4-methoxy-2-methyloxan-3-yl] (2Z)-2-methoxyimino-2-phenylacetate (CID 53243443) is [(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21E,24S)-6'-butan-2-yl-24-hydroxy-21-methoxyimino-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxy-4-methoxy-2-methyloxan-3-yl] (2Z)-2-methoxyimino-2-phenylacetate.

What is the SMILES notation for [(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21E,24S)-6'-butan-2-yl-24-hydroxy-21-methoxyimino-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxy-4-methoxy-2-methyloxan-3-yl] (2Z)-2-methoxyimino-2-phenylacetate?

The canonical SMILES for [(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21E,24S)-6'-butan-2-yl-24-hydroxy-21-methoxyimino-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxy-4-methoxy-2-methyloxan-3-yl] (2Z)-2-methoxyimino-2-phenylacetate is CCC(C)[C@H]1OC2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](OC(=O)/C(=N\OC)c4ccccc4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4/C(=N/OC)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.

What is the InChIKey of [(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21E,24S)-6'-butan-2-yl-24-hydroxy-21-methoxyimino-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxy-4-methoxy-2-methyloxan-3-yl] (2Z)-2-methoxyimino-2-phenylacetate?

The InChIKey is WWMNWXJOLKXAHX-TXXITNCASA-N. The full InChI is InChI=1S/C51H70N2O13/c1-11-29(2)45-32(5)22-23-50(66-45)27-38-25-37(65-50)21-20-31(4)44(30(3)16-15-19-36-28-60-47-42(52-58-9)33(6)24-39(48(54)62-38)51(36,47)56)63-41-26-40(57-8)46(34(7)61-41)64-49(55)43(53-59-10)35-17-13-12-14-18-35/h12-20,24,29-30,32,34,37-41,44-47,56H,11,21-23,25-28H2,1-10H3/b16-15+,31-20+,36-19+,52-42+,53-43-/t29?,30-,32-,34-,37+,38-,39-,40-,41-,44-,45+,46-,47+,50?,51+/m0/s1.

What are the key properties of [(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21E,24S)-6'-butan-2-yl-24-hydroxy-21-methoxyimino-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxy-4-methoxy-2-methyloxan-3-yl] (2Z)-2-methoxyimino-2-phenylacetate?

[(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21E,24S)-6'-butan-2-yl-24-hydroxy-21-methoxyimino-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxy-4-methoxy-2-methyloxan-3-yl] (2Z)-2-methoxyimino-2-phenylacetate has a molecular weight of 919.12 g/mol, XLogP of 7.31, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,6R)-6-[(1R,4S,5'S,6'R,8R,10E,12S,13S,14E,16E,20R,21E,24S)-6'-butan-2-yl-24-hydroxy-21-methoxyimino-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxy-4-methoxy-2-methyloxan-3-yl] (2Z)-2-methoxyimino-2-phenylacetate is sourced from PubChem (CID 53243443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).