2-[(1S,3R,7S,12R,14S,17R,19S,20R,21R,27S,29R)-20-hydroxy-2,8,10,13,18,22,28-heptaoxahexacyclo[15.13.0.03,14.07,12.019,29.021,27]triaconta-5,15,24-trien-9-yl]acetic acid

C25H32O10 — CID 90958326

IUPAC2-[(1S,3R,7S,12R,14S,17R,19S,20R,21R,27S,29R)-20-hydroxy-2,8,10,13,18,22,28-heptaoxahexacyclo[15.13.0.03,14.07,12.019,29.021,27]triaconta-5,15,24-trien-9-yl]acetic acid
SMILESO=C(O)CC1OC[C@H]2O[C@H]3C=C[C@H]4O[C@H]5[C@H](O)[C@H]6OCC=CC[C@@H]6O[C@@H]5C[C@@H]4O[C@@H]3CC=C[C@@H]2O1
InChIInChI=1S/C25H32O10/c26-21(27)11-22-30-12-20-14(34-22)6-3-5-13-15(32-20)7-8-16-18(31-13)10-19-25(35-16)23(28)24-17(33-19)4-1-2-9-29-24/h1-3,6-8,13-20,22-25,28H,4-5,9-12H2,(H,26,27)/t13-,14+,15+,16-,17+,18+,19-,20-,22?,23-,24+,25-/m1/s1
InChIKeyXIJLRYHHAQASDW-HUEALPEDSA-N
MW492.52 g/mol
LogP0.87
Rot. Bonds2

About 2-[(1S,3R,7S,12R,14S,17R,19S,20R,21R,27S,29R)-20-hydroxy-2,8,10,13,18,22,28-heptaoxahexacyclo[15.13.0.03,14.07,12.019,29.021,27]triaconta-5,15,24-trien-9-yl]acetic acid

2-[(1S,3R,7S,12R,14S,17R,19S,20R,21R,27S,29R)-20-hydroxy-2,8,10,13,18,22,28-heptaoxahexacyclo[15.13.0.03,14.07,12.019,29.021,27]triaconta-5,15,24-trien-9-yl]acetic acid (PubChem CID 90958326) has the molecular formula C25H32O10 and a molecular weight of 492.52 g/mol. Its IUPAC name is 2-[(1S,3R,7S,12R,14S,17R,19S,20R,21R,27S,29R)-20-hydroxy-2,8,10,13,18,22,28-heptaoxahexacyclo[15.13.0.03,14.07,12.019,29.021,27]triaconta-5,15,24-trien-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3R,7S,12R,14S,17R,19S,20R,21R,27S,29R)-20-hydroxy-2,8,10,13,18,22,28-heptaoxahexacyclo[15.13.0.03,14.07,12.019,29.021,27]triaconta-5,15,24-trien-9-yl]acetic acid
PubChem CID90958326
Molecular FormulaC25H32O10
Molecular Weight492.52 g/mol
Exact Mass492.20
IUPAC Name2-[(1S,3R,7S,12R,14S,17R,19S,20R,21R,27S,29R)-20-hydroxy-2,8,10,13,18,22,28-heptaoxahexacyclo[15.13.0.03,14.07,12.019,29.021,27]triaconta-5,15,24-trien-9-yl]acetic acid
SMILESO=C(O)CC1OC[C@H]2O[C@H]3C=C[C@H]4O[C@H]5[C@H](O)[C@H]6OCC=CC[C@@H]6O[C@@H]5C[C@@H]4O[C@@H]3CC=C[C@@H]2O1
InChIInChI=1S/C25H32O10/c26-21(27)11-22-30-12-20-14(34-22)6-3-5-13-15(32-20)7-8-16-18(31-13)10-19-25(35-16)23(28)24-17(33-19)4-1-2-9-29-24/h1-3,6-8,13-20,22-25,28H,4-5,9-12H2,(H,26,27)/t13-,14+,15+,16-,17+,18+,19-,20-,22?,23-,24+,25-/m1/s1
InChIKeyXIJLRYHHAQASDW-HUEALPEDSA-N
XLogP0.87
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R,7S,12R,14S,17R,19S,20R,21R,27S,29R)-20-hydroxy-2,8,10,13,18,22,28-heptaoxahexacyclo[15.13.0.03,14.07,12.019,29.021,27]triaconta-5,15,24-trien-9-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,7S,12R,14S,17R,19S,20R,21R,27S,29R)-20-hydroxy-2,8,10,13,18,22,28-heptaoxahexacyclo[15.13.0.03,14.07,12.019,29.021,27]triaconta-5,15,24-trien-9-yl]acetic acid?
The IUPAC name of 2-[(1S,3R,7S,12R,14S,17R,19S,20R,21R,27S,29R)-20-hydroxy-2,8,10,13,18,22,28-heptaoxahexacyclo[15.13.0.03,14.07,12.019,29.021,27]triaconta-5,15,24-trien-9-yl]acetic acid (CID 90958326) is 2-[(1S,3R,7S,12R,14S,17R,19S,20R,21R,27S,29R)-20-hydroxy-2,8,10,13,18,22,28-heptaoxahexacyclo[15.13.0.03,14.07,12.019,29.021,27]triaconta-5,15,24-trien-9-yl]acetic acid.
What is the SMILES notation for 2-[(1S,3R,7S,12R,14S,17R,19S,20R,21R,27S,29R)-20-hydroxy-2,8,10,13,18,22,28-heptaoxahexacyclo[15.13.0.03,14.07,12.019,29.021,27]triaconta-5,15,24-trien-9-yl]acetic acid?
The canonical SMILES for 2-[(1S,3R,7S,12R,14S,17R,19S,20R,21R,27S,29R)-20-hydroxy-2,8,10,13,18,22,28-heptaoxahexacyclo[15.13.0.03,14.07,12.019,29.021,27]triaconta-5,15,24-trien-9-yl]acetic acid is O=C(O)CC1OC[C@H]2O[C@H]3C=C[C@H]4O[C@H]5[C@H](O)[C@H]6OCC=CC[C@@H]6O[C@@H]5C[C@@H]4O[C@@H]3CC=C[C@@H]2O1.
What is the InChIKey of 2-[(1S,3R,7S,12R,14S,17R,19S,20R,21R,27S,29R)-20-hydroxy-2,8,10,13,18,22,28-heptaoxahexacyclo[15.13.0.03,14.07,12.019,29.021,27]triaconta-5,15,24-trien-9-yl]acetic acid?
The InChIKey is XIJLRYHHAQASDW-HUEALPEDSA-N. The full InChI is InChI=1S/C25H32O10/c26-21(27)11-22-30-12-20-14(34-22)6-3-5-13-15(32-20)7-8-16-18(31-13)10-19-25(35-16)23(28)24-17(33-19)4-1-2-9-29-24/h1-3,6-8,13-20,22-25,28H,4-5,9-12H2,(H,26,27)/t13-,14+,15+,16-,17+,18+,19-,20-,22?,23-,24+,25-/m1/s1.
What are the key properties of 2-[(1S,3R,7S,12R,14S,17R,19S,20R,21R,27S,29R)-20-hydroxy-2,8,10,13,18,22,28-heptaoxahexacyclo[15.13.0.03,14.07,12.019,29.021,27]triaconta-5,15,24-trien-9-yl]acetic acid?
2-[(1S,3R,7S,12R,14S,17R,19S,20R,21R,27S,29R)-20-hydroxy-2,8,10,13,18,22,28-heptaoxahexacyclo[15.13.0.03,14.07,12.019,29.021,27]triaconta-5,15,24-trien-9-yl]acetic acid has a molecular weight of 492.52 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,7S,12R,14S,17R,19S,20R,21R,27S,29R)-20-hydroxy-2,8,10,13,18,22,28-heptaoxahexacyclo[15.13.0.03,14.07,12.019,29.021,27]triaconta-5,15,24-trien-9-yl]acetic acid is sourced from PubChem (CID 90958326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).