(1S,2R,5R,10R,13S,16S,17R,20S,21S,22R)-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-16,17,21-triol

C25H38O6 — CID 132519890

IUPAC(1S,2R,5R,10R,13S,16S,17R,20S,21S,22R)-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-16,17,21-triol
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4CO[C@@]5(O)[C@H](O)CO[C@H]6O[C@@H]([C@@H]4[C@]65O)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C25H38O6/c1-13(2)15-7-8-22(3)9-10-23(4)16(19(15)22)6-5-14-11-30-25(28)17(26)12-29-21-24(25,27)18(14)20(23)31-21/h13-14,16-18,20-21,26-28H,5-12H2,1-4H3/t14-,16-,17-,18-,20+,21+,22-,23-,24+,25+/m1/s1
InChIKeyPYPUSSXUEHUWKP-CJIXVPKDSA-N
MW434.57 g/mol
LogP2.75
Rot. Bonds1

About (1S,2R,5R,10R,13S,16S,17R,20S,21S,22R)-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-16,17,21-triol

(1S,2R,5R,10R,13S,16S,17R,20S,21S,22R)-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-16,17,21-triol (PubChem CID 132519890) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is (1S,2R,5R,10R,13S,16S,17R,20S,21S,22R)-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-16,17,21-triol.

Molecular Properties

Compound Name(1S,2R,5R,10R,13S,16S,17R,20S,21S,22R)-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-16,17,21-triol
PubChem CID132519890
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name(1S,2R,5R,10R,13S,16S,17R,20S,21S,22R)-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-16,17,21-triol
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4CO[C@@]5(O)[C@H](O)CO[C@H]6O[C@@H]([C@@H]4[C@]65O)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C25H38O6/c1-13(2)15-7-8-22(3)9-10-23(4)16(19(15)22)6-5-14-11-30-25(28)17(26)12-29-21-24(25,27)18(14)20(23)31-21/h13-14,16-18,20-21,26-28H,5-12H2,1-4H3/t14-,16-,17-,18-,20+,21+,22-,23-,24+,25+/m1/s1
InChIKeyPYPUSSXUEHUWKP-CJIXVPKDSA-N
XLogP2.75
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,10R,13S,16S,17R,20S,21S,22R)-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-16,17,21-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,10R,13S,16S,17R,20S,21S,22R)-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-16,17,21-triol?
The IUPAC name of (1S,2R,5R,10R,13S,16S,17R,20S,21S,22R)-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-16,17,21-triol (CID 132519890) is (1S,2R,5R,10R,13S,16S,17R,20S,21S,22R)-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-16,17,21-triol.
What is the SMILES notation for (1S,2R,5R,10R,13S,16S,17R,20S,21S,22R)-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-16,17,21-triol?
The canonical SMILES for (1S,2R,5R,10R,13S,16S,17R,20S,21S,22R)-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-16,17,21-triol is CC(C)C1=C2[C@H]3CC[C@@H]4CO[C@@]5(O)[C@H](O)CO[C@H]6O[C@@H]([C@@H]4[C@]65O)[C@]3(C)CC[C@@]2(C)CC1.
What is the InChIKey of (1S,2R,5R,10R,13S,16S,17R,20S,21S,22R)-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-16,17,21-triol?
The InChIKey is PYPUSSXUEHUWKP-CJIXVPKDSA-N. The full InChI is InChI=1S/C25H38O6/c1-13(2)15-7-8-22(3)9-10-23(4)16(19(15)22)6-5-14-11-30-25(28)17(26)12-29-21-24(25,27)18(14)20(23)31-21/h13-14,16-18,20-21,26-28H,5-12H2,1-4H3/t14-,16-,17-,18-,20+,21+,22-,23-,24+,25+/m1/s1.
What are the key properties of (1S,2R,5R,10R,13S,16S,17R,20S,21S,22R)-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-16,17,21-triol?
(1S,2R,5R,10R,13S,16S,17R,20S,21S,22R)-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-16,17,21-triol has a molecular weight of 434.57 g/mol, XLogP of 2.75, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,10R,13S,16S,17R,20S,21S,22R)-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricos-8-ene-16,17,21-triol is sourced from PubChem (CID 132519890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).