(2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,16'E,20'R,21'R,22'S,24'R)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one

C50H74O14 — CID 166603859

About (2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,16'E,20'R,21'R,22'S,24'R)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one

(2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,16'E,20'R,21'R,22'S,24'R)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one (PubChem CID 166603859) has the molecular formula C50H74O14 and a molecular weight of 899.13 g/mol. Its IUPAC name is (2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,16'E,20'R,21'R,22'S,24'R)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one.

Molecular Properties

• Compound Name: (2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,16'E,20'R,21'R,22'S,24'R)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one
• PubChem CID: 166603859
• Molecular Formula: C50H74O14
• Molecular Weight: 899.13 g/mol
• Exact Mass: 898.51
• IUPAC Name: (2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,16'E,20'R,21'R,22'S,24'R)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one
• SMILES: CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C\C[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C6CCCCC6)O5)O4)OC(=O)C4=C[C@H](C)[C@@H](O)[C@H]5OC/C(=C\C=C[C@@H]3C)[C@@]45O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29-33,35-36,38-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12?,28-17-,34-16+/t27-,29-,30-,31-,32-,35+,36-,38-,39-,40-,41-,42+,43-,44-,45-,46-,47+,49+,50+/m0/s1
• InChIKey: VZOJDURAMSCPBY-GIOKOULPSA-N
• XLogP: 5.91
• TPSA: 170.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.13
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
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 (2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,16'E,20'R,21'R,22'S,24'R)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one?

The IUPAC name of (2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,16'E,20'R,21'R,22'S,24'R)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one (CID 166603859) is (2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,16'E,20'R,21'R,22'S,24'R)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one.

What is the SMILES notation for (2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,16'E,20'R,21'R,22'S,24'R)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one?

The canonical SMILES for (2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,16'E,20'R,21'R,22'S,24'R)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one is CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C\C[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C6CCCCC6)O5)O4)OC(=O)C4=C[C@H](C)[C@@H](O)[C@H]5OC/C(=C\C=C[C@@H]3C)[C@@]45O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O.

What is the InChIKey of (2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,16'E,20'R,21'R,22'S,24'R)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one?

The InChIKey is VZOJDURAMSCPBY-GIOKOULPSA-N. The full InChI is InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29-33,35-36,38-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12?,28-17-,34-16+/t27-,29-,30-,31-,32-,35+,36-,38-,39-,40-,41-,42+,43-,44-,45-,46-,47+,49+,50+/m0/s1.

What are the key properties of (2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,16'E,20'R,21'R,22'S,24'R)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one?

(2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,16'E,20'R,21'R,22'S,24'R)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one has a molecular weight of 899.13 g/mol, XLogP of 5.91, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,16'E,20'R,21'R,22'S,24'R)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one is sourced from PubChem (CID 166603859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).