(1R,3S,6'R,8S,9S,11S,12Z,14S,15S,17S,20Z,22Z,24E,26R,27S,29S,30S,33Z)-9,15,27,29-tetrahydroxy-11,18-dimethoxy-6'-[1-methoxy-1-[(2S,3S)-3-pentan-2-yloxiran-2-yl]propan-2-yl]-8,14,26,30,34-pentamethylspiro[4,31,36-trioxabicyclo[15.13.6]hexatriaconta-6,12,20,22,24,33-hexaene-3,2'-oxane]-5,32,35-trione

C55H86O15 — CID 177480858

About (1R,3S,6'R,8S,9S,11S,12Z,14S,15S,17S,20Z,22Z,24E,26R,27S,29S,30S,33Z)-9,15,27,29-tetrahydroxy-11,18-dimethoxy-6'-[1-methoxy-1-[(2S,3S)-3-pentan-2-yloxiran-2-yl]propan-2-yl]-8,14,26,30,34-pentamethylspiro[4,31,36-trioxabicyclo[15.13.6]hexatriaconta-6,12,20,22,24,33-hexaene-3,2'-oxane]-5,32,35-trione

(1R,3S,6'R,8S,9S,11S,12Z,14S,15S,17S,20Z,22Z,24E,26R,27S,29S,30S,33Z)-9,15,27,29-tetrahydroxy-11,18-dimethoxy-6'-[1-methoxy-1-[(2S,3S)-3-pentan-2-yloxiran-2-yl]propan-2-yl]-8,14,26,30,34-pentamethylspiro[4,31,36-trioxabicyclo[15.13.6]hexatriaconta-6,12,20,22,24,33-hexaene-3,2'-oxane]-5,32,35-trione (PubChem CID 177480858) has the molecular formula C55H86O15 and a molecular weight of 987.28 g/mol. Its IUPAC name is (1R,3S,6'R,8S,9S,11S,12Z,14S,15S,17S,20Z,22Z,24E,26R,27S,29S,30S,33Z)-9,15,27,29-tetrahydroxy-11,18-dimethoxy-6'-[1-methoxy-1-[(2S,3S)-3-pentan-2-yloxiran-2-yl]propan-2-yl]-8,14,26,30,34-pentamethylspiro[4,31,36-trioxabicyclo[15.13.6]hexatriaconta-6,12,20,22,24,33-hexaene-3,2'-oxane]-5,32,35-trione.

Molecular Properties

• Compound Name: (1R,3S,6'R,8S,9S,11S,12Z,14S,15S,17S,20Z,22Z,24E,26R,27S,29S,30S,33Z)-9,15,27,29-tetrahydroxy-11,18-dimethoxy-6'-[1-methoxy-1-[(2S,3S)-3-pentan-2-yloxiran-2-yl]propan-2-yl]-8,14,26,30,34-pentamethylspiro[4,31,36-trioxabicyclo[15.13.6]hexatriaconta-6,12,20,22,24,33-hexaene-3,2'-oxane]-5,32,35-trione
• PubChem CID: 177480858
• Molecular Formula: C55H86O15
• Molecular Weight: 987.28 g/mol
• Exact Mass: 986.60
• IUPAC Name: (1R,3S,6'R,8S,9S,11S,12Z,14S,15S,17S,20Z,22Z,24E,26R,27S,29S,30S,33Z)-9,15,27,29-tetrahydroxy-11,18-dimethoxy-6'-[1-methoxy-1-[(2S,3S)-3-pentan-2-yloxiran-2-yl]propan-2-yl]-8,14,26,30,34-pentamethylspiro[4,31,36-trioxabicyclo[15.13.6]hexatriaconta-6,12,20,22,24,33-hexaene-3,2'-oxane]-5,32,35-trione
• SMILES: CCCC(C)[C@@H]1O[C@@H]1C(OC)C(C)[C@H]1CCC[C@]2(C[C@H]3OC(=O)/C=C(/C)C(=O)O[C@@H](C[C@H](O)[C@@H](C)/C=C\[C@@H](OC)C[C@H](O)[C@@H](C)C=CC(=O)O2)C(OC)C/C=C\C=C/C=C/[C@@H](C)[C@@H](O)C[C@H](O)[C@@H]3C)O1
• InChI: InChI=1S/C55H86O15/c1-12-19-36(5)51-53(68-51)52(65-11)39(8)45-22-18-27-55(69-45)32-48-38(7)44(59)30-42(57)33(2)20-16-14-13-15-17-21-46(64-10)47(67-54(62)37(6)28-50(61)66-48)31-43(58)34(3)23-25-40(63-9)29-41(56)35(4)24-26-49(60)70-55/h13-17,20,23-26,28,33-36,38-48,51-53,56-59H,12,18-19,21-22,27,29-32H2,1-11H3/b14-13-,17-15-,20-16+,25-23-,26-24?,37-28-/t33-,34+,35+,36?,38+,39?,40-,41+,42+,43+,44+,45-,46?,47+,48-,51+,52?,53+,55+/m1/s1
• InChIKey: CEKJIOUTQQEDIK-DPLJJSRQSA-N
• XLogP: 7.20
• TPSA: 209.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.28
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6'R,8S,9S,11S,12Z,14S,15S,17S,20Z,22Z,24E,26R,27S,29S,30S,33Z)-9,15,27,29-tetrahydroxy-11,18-dimethoxy-6'-[1-methoxy-1-[(2S,3S)-3-pentan-2-yloxiran-2-yl]propan-2-yl]-8,14,26,30,34-pentamethylspiro[4,31,36-trioxabicyclo[15.13.6]hexatriaconta-6,12,20,22,24,33-hexaene-3,2'-oxane]-5,32,35-trione?

The IUPAC name of (1R,3S,6'R,8S,9S,11S,12Z,14S,15S,17S,20Z,22Z,24E,26R,27S,29S,30S,33Z)-9,15,27,29-tetrahydroxy-11,18-dimethoxy-6'-[1-methoxy-1-[(2S,3S)-3-pentan-2-yloxiran-2-yl]propan-2-yl]-8,14,26,30,34-pentamethylspiro[4,31,36-trioxabicyclo[15.13.6]hexatriaconta-6,12,20,22,24,33-hexaene-3,2'-oxane]-5,32,35-trione (CID 177480858) is (1R,3S,6'R,8S,9S,11S,12Z,14S,15S,17S,20Z,22Z,24E,26R,27S,29S,30S,33Z)-9,15,27,29-tetrahydroxy-11,18-dimethoxy-6'-[1-methoxy-1-[(2S,3S)-3-pentan-2-yloxiran-2-yl]propan-2-yl]-8,14,26,30,34-pentamethylspiro[4,31,36-trioxabicyclo[15.13.6]hexatriaconta-6,12,20,22,24,33-hexaene-3,2'-oxane]-5,32,35-trione.

What is the SMILES notation for (1R,3S,6'R,8S,9S,11S,12Z,14S,15S,17S,20Z,22Z,24E,26R,27S,29S,30S,33Z)-9,15,27,29-tetrahydroxy-11,18-dimethoxy-6'-[1-methoxy-1-[(2S,3S)-3-pentan-2-yloxiran-2-yl]propan-2-yl]-8,14,26,30,34-pentamethylspiro[4,31,36-trioxabicyclo[15.13.6]hexatriaconta-6,12,20,22,24,33-hexaene-3,2'-oxane]-5,32,35-trione?

The canonical SMILES for (1R,3S,6'R,8S,9S,11S,12Z,14S,15S,17S,20Z,22Z,24E,26R,27S,29S,30S,33Z)-9,15,27,29-tetrahydroxy-11,18-dimethoxy-6'-[1-methoxy-1-[(2S,3S)-3-pentan-2-yloxiran-2-yl]propan-2-yl]-8,14,26,30,34-pentamethylspiro[4,31,36-trioxabicyclo[15.13.6]hexatriaconta-6,12,20,22,24,33-hexaene-3,2'-oxane]-5,32,35-trione is CCCC(C)[C@@H]1O[C@@H]1C(OC)C(C)[C@H]1CCC[C@]2(C[C@H]3OC(=O)/C=C(/C)C(=O)O[C@@H](C[C@H](O)[C@@H](C)/C=C\[C@@H](OC)C[C@H](O)[C@@H](C)C=CC(=O)O2)C(OC)C/C=C\C=C/C=C/[C@@H](C)[C@@H](O)C[C@H](O)[C@@H]3C)O1.

What is the InChIKey of (1R,3S,6'R,8S,9S,11S,12Z,14S,15S,17S,20Z,22Z,24E,26R,27S,29S,30S,33Z)-9,15,27,29-tetrahydroxy-11,18-dimethoxy-6'-[1-methoxy-1-[(2S,3S)-3-pentan-2-yloxiran-2-yl]propan-2-yl]-8,14,26,30,34-pentamethylspiro[4,31,36-trioxabicyclo[15.13.6]hexatriaconta-6,12,20,22,24,33-hexaene-3,2'-oxane]-5,32,35-trione?

The InChIKey is CEKJIOUTQQEDIK-DPLJJSRQSA-N. The full InChI is InChI=1S/C55H86O15/c1-12-19-36(5)51-53(68-51)52(65-11)39(8)45-22-18-27-55(69-45)32-48-38(7)44(59)30-42(57)33(2)20-16-14-13-15-17-21-46(64-10)47(67-54(62)37(6)28-50(61)66-48)31-43(58)34(3)23-25-40(63-9)29-41(56)35(4)24-26-49(60)70-55/h13-17,20,23-26,28,33-36,38-48,51-53,56-59H,12,18-19,21-22,27,29-32H2,1-11H3/b14-13-,17-15-,20-16+,25-23-,26-24?,37-28-/t33-,34+,35+,36?,38+,39?,40-,41+,42+,43+,44+,45-,46?,47+,48-,51+,52?,53+,55+/m1/s1.

What are the key properties of (1R,3S,6'R,8S,9S,11S,12Z,14S,15S,17S,20Z,22Z,24E,26R,27S,29S,30S,33Z)-9,15,27,29-tetrahydroxy-11,18-dimethoxy-6'-[1-methoxy-1-[(2S,3S)-3-pentan-2-yloxiran-2-yl]propan-2-yl]-8,14,26,30,34-pentamethylspiro[4,31,36-trioxabicyclo[15.13.6]hexatriaconta-6,12,20,22,24,33-hexaene-3,2'-oxane]-5,32,35-trione?

(1R,3S,6'R,8S,9S,11S,12Z,14S,15S,17S,20Z,22Z,24E,26R,27S,29S,30S,33Z)-9,15,27,29-tetrahydroxy-11,18-dimethoxy-6'-[1-methoxy-1-[(2S,3S)-3-pentan-2-yloxiran-2-yl]propan-2-yl]-8,14,26,30,34-pentamethylspiro[4,31,36-trioxabicyclo[15.13.6]hexatriaconta-6,12,20,22,24,33-hexaene-3,2'-oxane]-5,32,35-trione has a molecular weight of 987.28 g/mol, XLogP of 7.20, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,6'R,8S,9S,11S,12Z,14S,15S,17S,20Z,22Z,24E,26R,27S,29S,30S,33Z)-9,15,27,29-tetrahydroxy-11,18-dimethoxy-6'-[1-methoxy-1-[(2S,3S)-3-pentan-2-yloxiran-2-yl]propan-2-yl]-8,14,26,30,34-pentamethylspiro[4,31,36-trioxabicyclo[15.13.6]hexatriaconta-6,12,20,22,24,33-hexaene-3,2'-oxane]-5,32,35-trione is sourced from PubChem (CID 177480858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).