(1S,2R,6R,8S,12R,13R,14R,15R,17R,18R)-12,15-dihydroxy-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one

C23H36O5 — CID 11887181

IUPAC(1S,2R,6R,8S,12R,13R,14R,15R,17R,18R)-12,15-dihydroxy-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one
SMILESC[C@H]1C(=O)[C@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@H]2C(C)(C)CC[C@@H](O)[C@@]2(C)[C@H]3[C@H](O)C[C@@H]41
InChIInChI=1S/C23H36O5/c1-11-12-9-13(24)17-22(6)14(20(2,3)8-7-15(22)25)10-16-23(17,18(11)26)19(12)28-21(4,5)27-16/h11-17,19,24-25H,7-10H2,1-6H3/t11-,12-,13-,14+,15-,16-,17-,19-,22+,23+/m1/s1
InChIKeyMDODVBXGWQIKBY-MHARCFHYSA-N
MW392.54 g/mol
LogP2.92
Rot. Bonds

About (1S,2R,6R,8S,12R,13R,14R,15R,17R,18R)-12,15-dihydroxy-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one

(1S,2R,6R,8S,12R,13R,14R,15R,17R,18R)-12,15-dihydroxy-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one (PubChem CID 11887181) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is (1S,2R,6R,8S,12R,13R,14R,15R,17R,18R)-12,15-dihydroxy-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one.

Molecular Properties

Compound Name(1S,2R,6R,8S,12R,13R,14R,15R,17R,18R)-12,15-dihydroxy-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one
PubChem CID11887181
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name(1S,2R,6R,8S,12R,13R,14R,15R,17R,18R)-12,15-dihydroxy-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one
SMILESC[C@H]1C(=O)[C@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@H]2C(C)(C)CC[C@@H](O)[C@@]2(C)[C@H]3[C@H](O)C[C@@H]41
InChIInChI=1S/C23H36O5/c1-11-12-9-13(24)17-22(6)14(20(2,3)8-7-15(22)25)10-16-23(17,18(11)26)19(12)28-21(4,5)27-16/h11-17,19,24-25H,7-10H2,1-6H3/t11-,12-,13-,14+,15-,16-,17-,19-,22+,23+/m1/s1
InChIKeyMDODVBXGWQIKBY-MHARCFHYSA-N
XLogP2.92
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2R,6R,8S,12R,13R,14R,15R,17R,18R)-12,15-dihydroxy-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,12R,13R,14R,15R,17R,18R)-12,15-dihydroxy-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one?
The IUPAC name of (1S,2R,6R,8S,12R,13R,14R,15R,17R,18R)-12,15-dihydroxy-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one (CID 11887181) is (1S,2R,6R,8S,12R,13R,14R,15R,17R,18R)-12,15-dihydroxy-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one.
What is the SMILES notation for (1S,2R,6R,8S,12R,13R,14R,15R,17R,18R)-12,15-dihydroxy-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one?
The canonical SMILES for (1S,2R,6R,8S,12R,13R,14R,15R,17R,18R)-12,15-dihydroxy-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one is C[C@H]1C(=O)[C@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@H]2C(C)(C)CC[C@@H](O)[C@@]2(C)[C@H]3[C@H](O)C[C@@H]41.
What is the InChIKey of (1S,2R,6R,8S,12R,13R,14R,15R,17R,18R)-12,15-dihydroxy-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one?
The InChIKey is MDODVBXGWQIKBY-MHARCFHYSA-N. The full InChI is InChI=1S/C23H36O5/c1-11-12-9-13(24)17-22(6)14(20(2,3)8-7-15(22)25)10-16-23(17,18(11)26)19(12)28-21(4,5)27-16/h11-17,19,24-25H,7-10H2,1-6H3/t11-,12-,13-,14+,15-,16-,17-,19-,22+,23+/m1/s1.
What are the key properties of (1S,2R,6R,8S,12R,13R,14R,15R,17R,18R)-12,15-dihydroxy-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one?
(1S,2R,6R,8S,12R,13R,14R,15R,17R,18R)-12,15-dihydroxy-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one has a molecular weight of 392.54 g/mol, XLogP of 2.92, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S,12R,13R,14R,15R,17R,18R)-12,15-dihydroxy-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one is sourced from PubChem (CID 11887181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).