(1S,3S,6E,11R,12R,13R,14R,15S,17S,20E,25R,26R,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione

C32H48O14 — CID 162856563

IUPAC(1S,3S,6E,11R,12R,13R,14R,15S,17S,20E,25R,26R,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione
SMILESC=C[C@]1(C)CC/C=C(\C)C(=O)OC[C@H]2O[C@@H](O[C@](C)(C=C)CC/C=C(\C)C(=O)OC[C@H]3O[C@@H](O1)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C32H48O14/c1-7-31(5)13-9-11-17(3)27(39)42-16-20-22(34)24(36)26(38)30(44-20)46-32(6,8-2)14-10-12-18(4)28(40)41-15-19-21(33)23(35)25(37)29(43-19)45-31/h7-8,11-12,19-26,29-30,33-38H,1-2,9-10,13-16H2,3-6H3/b17-11+,18-12+/t19-,20-,21+,22+,23-,24-,25-,26-,29+,30+,31-,32-/m1/s1
InChIKeyIINZASCKGHCXIA-FDPVAJGLSA-N
MW656.72 g/mol
LogP0.08
Rot. Bonds2

About (1S,3S,6E,11R,12R,13R,14R,15S,17S,20E,25R,26R,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione

(1S,3S,6E,11R,12R,13R,14R,15S,17S,20E,25R,26R,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione (PubChem CID 162856563) has the molecular formula C32H48O14 and a molecular weight of 656.72 g/mol. Its IUPAC name is (1S,3S,6E,11R,12R,13R,14R,15S,17S,20E,25R,26R,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione.

Molecular Properties

Compound Name(1S,3S,6E,11R,12R,13R,14R,15S,17S,20E,25R,26R,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione
PubChem CID162856563
Molecular FormulaC32H48O14
Molecular Weight656.72 g/mol
Exact Mass656.30
IUPAC Name(1S,3S,6E,11R,12R,13R,14R,15S,17S,20E,25R,26R,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione
SMILESC=C[C@]1(C)CC/C=C(\C)C(=O)OC[C@H]2O[C@@H](O[C@](C)(C=C)CC/C=C(\C)C(=O)OC[C@H]3O[C@@H](O1)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C32H48O14/c1-7-31(5)13-9-11-17(3)27(39)42-16-20-22(34)24(36)26(38)30(44-20)46-32(6,8-2)14-10-12-18(4)28(40)41-15-19-21(33)23(35)25(37)29(43-19)45-31/h7-8,11-12,19-26,29-30,33-38H,1-2,9-10,13-16H2,3-6H3/b17-11+,18-12+/t19-,20-,21+,22+,23-,24-,25-,26-,29+,30+,31-,32-/m1/s1
InChIKeyIINZASCKGHCXIA-FDPVAJGLSA-N
XLogP0.08
TPSA210.90 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.72
LogP ≤ 50.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3S,6E,11R,12R,13R,14R,15S,17S,20E,25R,26R,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6E,11R,12R,13R,14R,15S,17S,20E,25R,26R,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione?
The IUPAC name of (1S,3S,6E,11R,12R,13R,14R,15S,17S,20E,25R,26R,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione (CID 162856563) is (1S,3S,6E,11R,12R,13R,14R,15S,17S,20E,25R,26R,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione.
What is the SMILES notation for (1S,3S,6E,11R,12R,13R,14R,15S,17S,20E,25R,26R,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione?
The canonical SMILES for (1S,3S,6E,11R,12R,13R,14R,15S,17S,20E,25R,26R,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione is C=C[C@]1(C)CC/C=C(\C)C(=O)OC[C@H]2O[C@@H](O[C@](C)(C=C)CC/C=C(\C)C(=O)OC[C@H]3O[C@@H](O1)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O.
What is the InChIKey of (1S,3S,6E,11R,12R,13R,14R,15S,17S,20E,25R,26R,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione?
The InChIKey is IINZASCKGHCXIA-FDPVAJGLSA-N. The full InChI is InChI=1S/C32H48O14/c1-7-31(5)13-9-11-17(3)27(39)42-16-20-22(34)24(36)26(38)30(44-20)46-32(6,8-2)14-10-12-18(4)28(40)41-15-19-21(33)23(35)25(37)29(43-19)45-31/h7-8,11-12,19-26,29-30,33-38H,1-2,9-10,13-16H2,3-6H3/b17-11+,18-12+/t19-,20-,21+,22+,23-,24-,25-,26-,29+,30+,31-,32-/m1/s1.
What are the key properties of (1S,3S,6E,11R,12R,13R,14R,15S,17S,20E,25R,26R,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione?
(1S,3S,6E,11R,12R,13R,14R,15S,17S,20E,25R,26R,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione has a molecular weight of 656.72 g/mol, XLogP of 0.08, 2 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6E,11R,12R,13R,14R,15S,17S,20E,25R,26R,27R,28R)-3,17-bis(ethenyl)-12,13,14,26,27,28-hexahydroxy-3,7,17,21-tetramethyl-2,9,16,23,29,30-hexaoxatricyclo[23.3.1.111,15]triaconta-6,20-diene-8,22-dione is sourced from PubChem (CID 162856563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).