(1S,2R,5R,10R,14S,16S,17R,20S,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-14,17,21-triol

C25H38O6 — CID 10598961

IUPAC(1S,2R,5R,10R,14S,16S,17R,20S,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-14,17,21-triol
SMILESCC(C)C1=C2[C@H]3CCC4[C@@H]5[C@H](O[C@@H]6OC[C@@H](O)[C@H](O[C@@H]4O)C65O)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C25H38O6/c1-12(2)13-7-8-23(3)9-10-24(4)15(17(13)23)6-5-14-18-20(24)31-22-25(18,28)19(30-21(14)27)16(26)11-29-22/h12,14-16,18-22,26-28H,5-11H2,1-4H3/t14?,15-,16-,18-,19+,20+,21+,22+,23-,24-,25?/m1/s1
InChIKeyFTZQOXPOWUWXJV-CYGMVAHTSA-N
MW434.57 g/mol
LogP2.75
Rot. Bonds1

About (1S,2R,5R,10R,14S,16S,17R,20S,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-14,17,21-triol

(1S,2R,5R,10R,14S,16S,17R,20S,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-14,17,21-triol (PubChem CID 10598961) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is (1S,2R,5R,10R,14S,16S,17R,20S,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-14,17,21-triol.

Molecular Properties

Compound Name(1S,2R,5R,10R,14S,16S,17R,20S,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-14,17,21-triol
PubChem CID10598961
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name(1S,2R,5R,10R,14S,16S,17R,20S,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-14,17,21-triol
SMILESCC(C)C1=C2[C@H]3CCC4[C@@H]5[C@H](O[C@@H]6OC[C@@H](O)[C@H](O[C@@H]4O)C65O)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C25H38O6/c1-12(2)13-7-8-23(3)9-10-24(4)15(17(13)23)6-5-14-18-20(24)31-22-25(18,28)19(30-21(14)27)16(26)11-29-22/h12,14-16,18-22,26-28H,5-11H2,1-4H3/t14?,15-,16-,18-,19+,20+,21+,22+,23-,24-,25?/m1/s1
InChIKeyFTZQOXPOWUWXJV-CYGMVAHTSA-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,14S,16S,17R,20S,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-14,17,21-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,10R,14S,16S,17R,20S,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-14,17,21-triol?
The IUPAC name of (1S,2R,5R,10R,14S,16S,17R,20S,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-14,17,21-triol (CID 10598961) is (1S,2R,5R,10R,14S,16S,17R,20S,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-14,17,21-triol.
What is the SMILES notation for (1S,2R,5R,10R,14S,16S,17R,20S,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-14,17,21-triol?
The canonical SMILES for (1S,2R,5R,10R,14S,16S,17R,20S,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-14,17,21-triol is CC(C)C1=C2[C@H]3CCC4[C@@H]5[C@H](O[C@@H]6OC[C@@H](O)[C@H](O[C@@H]4O)C65O)[C@]3(C)CC[C@@]2(C)CC1.
What is the InChIKey of (1S,2R,5R,10R,14S,16S,17R,20S,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-14,17,21-triol?
The InChIKey is FTZQOXPOWUWXJV-CYGMVAHTSA-N. The full InChI is InChI=1S/C25H38O6/c1-12(2)13-7-8-23(3)9-10-24(4)15(17(13)23)6-5-14-18-20(24)31-22-25(18,28)19(30-21(14)27)16(26)11-29-22/h12,14-16,18-22,26-28H,5-11H2,1-4H3/t14?,15-,16-,18-,19+,20+,21+,22+,23-,24-,25?/m1/s1.
What are the key properties of (1S,2R,5R,10R,14S,16S,17R,20S,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-14,17,21-triol?
(1S,2R,5R,10R,14S,16S,17R,20S,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-14,17,21-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,14S,16S,17R,20S,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-14,17,21-triol is sourced from PubChem (CID 10598961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).