(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-2-cyclohexyl-24'-hydroxy-21'-hydroxyimino-12'-[(4S,6S)-5-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]-4-methoxy-6-methyloxan-2-yl]-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

C50H73NO12 — CID 146342900

About (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-2-cyclohexyl-24'-hydroxy-21'-hydroxyimino-12'-[(4S,6S)-5-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]-4-methoxy-6-methyloxan-2-yl]-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-2-cyclohexyl-24'-hydroxy-21'-hydroxyimino-12'-[(4S,6S)-5-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]-4-methoxy-6-methyloxan-2-yl]-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one (PubChem CID 146342900) has the molecular formula C50H73NO12 and a molecular weight of 880.13 g/mol. Its IUPAC name is (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-2-cyclohexyl-24'-hydroxy-21'-hydroxyimino-12'-[(4S,6S)-5-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]-4-methoxy-6-methyloxan-2-yl]-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one.

Molecular Properties

• Compound Name: (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-2-cyclohexyl-24'-hydroxy-21'-hydroxyimino-12'-[(4S,6S)-5-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]-4-methoxy-6-methyloxan-2-yl]-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
• PubChem CID: 146342900
• Molecular Formula: C50H73NO12
• Molecular Weight: 880.13 g/mol
• Exact Mass: 879.51
• IUPAC Name: (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-2-cyclohexyl-24'-hydroxy-21'-hydroxyimino-12'-[(4S,6S)-5-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]-4-methoxy-6-methyloxan-2-yl]-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
• SMILES: CO[C@H]1CC([C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(C=C[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N\O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)C1C1C[C@H](OC)[C@@H](O)[C@H](C)O1
• InChI: InChI=1S/C50H73NO12/c1-27-13-12-16-34-26-58-47-44(51-55)30(4)21-37(50(34,47)54)48(53)61-36-22-35(62-49(25-36)20-19-29(3)46(63-49)33-14-10-9-11-15-33)18-17-28(2)42(27)39-23-38(56-7)43(31(5)59-39)40-24-41(57-8)45(52)32(6)60-40/h12-13,16-17,19-21,27,29,31-33,35-43,45-47,52,54-55H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+,51-44+/t27-,29-,31-,32-,35+,36-,37-,38-,39?,40?,41-,42-,43?,45-,46-,47+,49+,50+/m0/s1
• InChIKey: WPOKRYOATSJXJJ-XHRVSXPVSA-N
• XLogP: 6.93
• TPSA: 163.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.13
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-2-cyclohexyl-24'-hydroxy-21'-hydroxyimino-12'-[(4S,6S)-5-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]-4-methoxy-6-methyloxan-2-yl]-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?

The IUPAC name of (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-2-cyclohexyl-24'-hydroxy-21'-hydroxyimino-12'-[(4S,6S)-5-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]-4-methoxy-6-methyloxan-2-yl]-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one (CID 146342900) is (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-2-cyclohexyl-24'-hydroxy-21'-hydroxyimino-12'-[(4S,6S)-5-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]-4-methoxy-6-methyloxan-2-yl]-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one.

What is the SMILES notation for (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-2-cyclohexyl-24'-hydroxy-21'-hydroxyimino-12'-[(4S,6S)-5-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]-4-methoxy-6-methyloxan-2-yl]-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?

The canonical SMILES for (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-2-cyclohexyl-24'-hydroxy-21'-hydroxyimino-12'-[(4S,6S)-5-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]-4-methoxy-6-methyloxan-2-yl]-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one is CO[C@H]1CC([C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(C=C[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N\O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)C1C1C[C@H](OC)[C@@H](O)[C@H](C)O1.

What is the InChIKey of (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-2-cyclohexyl-24'-hydroxy-21'-hydroxyimino-12'-[(4S,6S)-5-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]-4-methoxy-6-methyloxan-2-yl]-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?

The InChIKey is WPOKRYOATSJXJJ-XHRVSXPVSA-N. The full InChI is InChI=1S/C50H73NO12/c1-27-13-12-16-34-26-58-47-44(51-55)30(4)21-37(50(34,47)54)48(53)61-36-22-35(62-49(25-36)20-19-29(3)46(63-49)33-14-10-9-11-15-33)18-17-28(2)42(27)39-23-38(56-7)43(31(5)59-39)40-24-41(57-8)45(52)32(6)60-40/h12-13,16-17,19-21,27,29,31-33,35-43,45-47,52,54-55H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+,51-44+/t27-,29-,31-,32-,35+,36-,37-,38-,39?,40?,41-,42-,43?,45-,46-,47+,49+,50+/m0/s1.

What are the key properties of (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-2-cyclohexyl-24'-hydroxy-21'-hydroxyimino-12'-[(4S,6S)-5-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]-4-methoxy-6-methyloxan-2-yl]-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?

(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-2-cyclohexyl-24'-hydroxy-21'-hydroxyimino-12'-[(4S,6S)-5-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]-4-methoxy-6-methyloxan-2-yl]-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one has a molecular weight of 880.13 g/mol, XLogP of 6.93, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-2-cyclohexyl-24'-hydroxy-21'-hydroxyimino-12'-[(4S,6S)-5-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]-4-methoxy-6-methyloxan-2-yl]-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one is sourced from PubChem (CID 146342900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).