(1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-4-hydroxy-4-(hydroxymethyl)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione

C24H38O6 — CID 134840644

IUPAC(1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-4-hydroxy-4-(hydroxymethyl)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione
SMILESC[C@@H]1CCC[C@H]2C[C@@](O)(CO)[C@@H](C)C[C@]23OC(=O)[C@@]2(C)C(=O)[C@@H](C)[C@H](O[C@H]23)[C@H](C)C1
InChIInChI=1S/C24H38O6/c1-13-7-6-8-17-11-23(28,12-25)15(3)10-24(17)20-22(5,21(27)30-24)19(26)16(4)18(29-20)14(2)9-13/h13-18,20,25,28H,6-12H2,1-5H3/t13-,14-,15+,16+,17+,18-,20-,22+,23-,24+/m1/s1
InChIKeyPGWQQILYYXYKTG-ZUNOLZSTSA-N
MW422.56 g/mol
LogP2.88
Rot. Bonds1

About (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-4-hydroxy-4-(hydroxymethyl)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione

(1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-4-hydroxy-4-(hydroxymethyl)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione (PubChem CID 134840644) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-4-hydroxy-4-(hydroxymethyl)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione.

Molecular Properties

Compound Name(1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-4-hydroxy-4-(hydroxymethyl)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione
PubChem CID134840644
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name(1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-4-hydroxy-4-(hydroxymethyl)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione
SMILESC[C@@H]1CCC[C@H]2C[C@@](O)(CO)[C@@H](C)C[C@]23OC(=O)[C@@]2(C)C(=O)[C@@H](C)[C@H](O[C@H]23)[C@H](C)C1
InChIInChI=1S/C24H38O6/c1-13-7-6-8-17-11-23(28,12-25)15(3)10-24(17)20-22(5,21(27)30-24)19(26)16(4)18(29-20)14(2)9-13/h13-18,20,25,28H,6-12H2,1-5H3/t13-,14-,15+,16+,17+,18-,20-,22+,23-,24+/m1/s1
InChIKeyPGWQQILYYXYKTG-ZUNOLZSTSA-N
XLogP2.88
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-4-hydroxy-4-(hydroxymethyl)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-4-hydroxy-4-(hydroxymethyl)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione?
The IUPAC name of (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-4-hydroxy-4-(hydroxymethyl)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione (CID 134840644) is (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-4-hydroxy-4-(hydroxymethyl)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione.
What is the SMILES notation for (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-4-hydroxy-4-(hydroxymethyl)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione?
The canonical SMILES for (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-4-hydroxy-4-(hydroxymethyl)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione is C[C@@H]1CCC[C@H]2C[C@@](O)(CO)[C@@H](C)C[C@]23OC(=O)[C@@]2(C)C(=O)[C@@H](C)[C@H](O[C@H]23)[C@H](C)C1.
What is the InChIKey of (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-4-hydroxy-4-(hydroxymethyl)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione?
The InChIKey is PGWQQILYYXYKTG-ZUNOLZSTSA-N. The full InChI is InChI=1S/C24H38O6/c1-13-7-6-8-17-11-23(28,12-25)15(3)10-24(17)20-22(5,21(27)30-24)19(26)16(4)18(29-20)14(2)9-13/h13-18,20,25,28H,6-12H2,1-5H3/t13-,14-,15+,16+,17+,18-,20-,22+,23-,24+/m1/s1.
What are the key properties of (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-4-hydroxy-4-(hydroxymethyl)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione?
(1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-4-hydroxy-4-(hydroxymethyl)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione has a molecular weight of 422.56 g/mol, XLogP of 2.88, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-4-hydroxy-4-(hydroxymethyl)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-15,17-dione is sourced from PubChem (CID 134840644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).