(2R,3S,6S,10'Z,12'S,13'S,14'E,16'Z,21'R,24'R)-21',24'-dihydroxy-12'-[(2S,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'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

C47H70O14 — CID 162877098

About (2R,3S,6S,10'Z,12'S,13'S,14'E,16'Z,21'R,24'R)-21',24'-dihydroxy-12'-[(2S,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'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

(2R,3S,6S,10'Z,12'S,13'S,14'E,16'Z,21'R,24'R)-21',24'-dihydroxy-12'-[(2S,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'-tetramethyl-2-propan-2-ylspiro[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 162877098) has the molecular formula C47H70O14 and a molecular weight of 859.06 g/mol. Its IUPAC name is (2R,3S,6S,10'Z,12'S,13'S,14'E,16'Z,21'R,24'R)-21',24'-dihydroxy-12'-[(2S,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'-tetramethyl-2-propan-2-ylspiro[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: (2R,3S,6S,10'Z,12'S,13'S,14'E,16'Z,21'R,24'R)-21',24'-dihydroxy-12'-[(2S,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'-tetramethyl-2-propan-2-ylspiro[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: 162877098
• Molecular Formula: C47H70O14
• Molecular Weight: 859.06 g/mol
• Exact Mass: 858.48
• IUPAC Name: (2R,3S,6S,10'Z,12'S,13'S,14'E,16'Z,21'R,24'R)-21',24'-dihydroxy-12'-[(2S,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'-tetramethyl-2-propan-2-ylspiro[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]1C[C@H](O[C@H]2[C@H](C)O[C@H](O[C@@H]3/C(C)=C\CC4CC(C[C@]5(C=C[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)C4C=C(C)[C@@H](O)C5OC/C(=C/C=C\[C@@H]3C)[C@]45O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11-,26-14-,31-13+/t25-,27-,29-,30-,32?,33?,34?,35-,36-,37-,38+,39+,40-,41+,42-,43-,44?,46+,47-/m0/s1
• InChIKey: ZFUKERYTFURFGA-UUOMXBLBSA-N
• XLogP: 4.99
• TPSA: 170.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.06
LogP ≤ 5	4.99
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,6S,10'Z,12'S,13'S,14'E,16'Z,21'R,24'R)-21',24'-dihydroxy-12'-[(2S,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'-tetramethyl-2-propan-2-ylspiro[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 (2R,3S,6S,10'Z,12'S,13'S,14'E,16'Z,21'R,24'R)-21',24'-dihydroxy-12'-[(2S,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'-tetramethyl-2-propan-2-ylspiro[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 162877098) is (2R,3S,6S,10'Z,12'S,13'S,14'E,16'Z,21'R,24'R)-21',24'-dihydroxy-12'-[(2S,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'-tetramethyl-2-propan-2-ylspiro[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 (2R,3S,6S,10'Z,12'S,13'S,14'E,16'Z,21'R,24'R)-21',24'-dihydroxy-12'-[(2S,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'-tetramethyl-2-propan-2-ylspiro[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 (2R,3S,6S,10'Z,12'S,13'S,14'E,16'Z,21'R,24'R)-21',24'-dihydroxy-12'-[(2S,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'-tetramethyl-2-propan-2-ylspiro[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]1C[C@H](O[C@H]2[C@H](C)O[C@H](O[C@@H]3/C(C)=C\CC4CC(C[C@]5(C=C[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)C4C=C(C)[C@@H](O)C5OC/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,6S,10'Z,12'S,13'S,14'E,16'Z,21'R,24'R)-21',24'-dihydroxy-12'-[(2S,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'-tetramethyl-2-propan-2-ylspiro[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 ZFUKERYTFURFGA-UUOMXBLBSA-N. The full InChI is InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11-,26-14-,31-13+/t25-,27-,29-,30-,32?,33?,34?,35-,36-,37-,38+,39+,40-,41+,42-,43-,44?,46+,47-/m0/s1.

What are the key properties of (2R,3S,6S,10'Z,12'S,13'S,14'E,16'Z,21'R,24'R)-21',24'-dihydroxy-12'-[(2S,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'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?

(2R,3S,6S,10'Z,12'S,13'S,14'E,16'Z,21'R,24'R)-21',24'-dihydroxy-12'-[(2S,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'-tetramethyl-2-propan-2-ylspiro[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 859.06 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,6S,10'Z,12'S,13'S,14'E,16'Z,21'R,24'R)-21',24'-dihydroxy-12'-[(2S,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'-tetramethyl-2-propan-2-ylspiro[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 162877098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).