(1S,2R,5R,10R,11S,14R,15S,16R,20R,21S)-16-hydroxy-2,5,8,8,11,14,20,21-octamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one

C30H50O3 — CID 50900324

IUPAC(1S,2R,5R,10R,11S,14R,15S,16R,20R,21S)-16-hydroxy-2,5,8,8,11,14,20,21-octamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one
SMILESC[C@H]1OC(=O)C[C@@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C30H50O3/c1-19-27(5)10-9-21-28(6,24(27)20(31)17-23(32)33-19)14-16-30(8)22-18-25(2,3)11-12-26(22,4)13-15-29(21,30)7/h19-22,24,31H,9-18H2,1-8H3/t19-,20-,21+,22-,24-,26-,27-,28-,29-,30+/m1/s1
InChIKeyYVCOOCVRYQDNAC-HUTDCNQOSA-N
MW458.73 g/mol
LogP7.15
Rot. Bonds

About (1S,2R,5R,10R,11S,14R,15S,16R,20R,21S)-16-hydroxy-2,5,8,8,11,14,20,21-octamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one

(1S,2R,5R,10R,11S,14R,15S,16R,20R,21S)-16-hydroxy-2,5,8,8,11,14,20,21-octamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one (PubChem CID 50900324) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (1S,2R,5R,10R,11S,14R,15S,16R,20R,21S)-16-hydroxy-2,5,8,8,11,14,20,21-octamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one.

Molecular Properties

Compound Name(1S,2R,5R,10R,11S,14R,15S,16R,20R,21S)-16-hydroxy-2,5,8,8,11,14,20,21-octamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one
PubChem CID50900324
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name(1S,2R,5R,10R,11S,14R,15S,16R,20R,21S)-16-hydroxy-2,5,8,8,11,14,20,21-octamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one
SMILESC[C@H]1OC(=O)C[C@@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C30H50O3/c1-19-27(5)10-9-21-28(6,24(27)20(31)17-23(32)33-19)14-16-30(8)22-18-25(2,3)11-12-26(22,4)13-15-29(21,30)7/h19-22,24,31H,9-18H2,1-8H3/t19-,20-,21+,22-,24-,26-,27-,28-,29-,30+/m1/s1
InChIKeyYVCOOCVRYQDNAC-HUTDCNQOSA-N
XLogP7.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,5R,10R,11S,14R,15S,16R,20R,21S)-16-hydroxy-2,5,8,8,11,14,20,21-octamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,10R,11S,14R,15S,16R,20R,21S)-16-hydroxy-2,5,8,8,11,14,20,21-octamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one?
The IUPAC name of (1S,2R,5R,10R,11S,14R,15S,16R,20R,21S)-16-hydroxy-2,5,8,8,11,14,20,21-octamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one (CID 50900324) is (1S,2R,5R,10R,11S,14R,15S,16R,20R,21S)-16-hydroxy-2,5,8,8,11,14,20,21-octamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one.
What is the SMILES notation for (1S,2R,5R,10R,11S,14R,15S,16R,20R,21S)-16-hydroxy-2,5,8,8,11,14,20,21-octamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one?
The canonical SMILES for (1S,2R,5R,10R,11S,14R,15S,16R,20R,21S)-16-hydroxy-2,5,8,8,11,14,20,21-octamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one is C[C@H]1OC(=O)C[C@@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (1S,2R,5R,10R,11S,14R,15S,16R,20R,21S)-16-hydroxy-2,5,8,8,11,14,20,21-octamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one?
The InChIKey is YVCOOCVRYQDNAC-HUTDCNQOSA-N. The full InChI is InChI=1S/C30H50O3/c1-19-27(5)10-9-21-28(6,24(27)20(31)17-23(32)33-19)14-16-30(8)22-18-25(2,3)11-12-26(22,4)13-15-29(21,30)7/h19-22,24,31H,9-18H2,1-8H3/t19-,20-,21+,22-,24-,26-,27-,28-,29-,30+/m1/s1.
What are the key properties of (1S,2R,5R,10R,11S,14R,15S,16R,20R,21S)-16-hydroxy-2,5,8,8,11,14,20,21-octamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one?
(1S,2R,5R,10R,11S,14R,15S,16R,20R,21S)-16-hydroxy-2,5,8,8,11,14,20,21-octamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one has a molecular weight of 458.73 g/mol, XLogP of 7.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,10R,11S,14R,15S,16R,20R,21S)-16-hydroxy-2,5,8,8,11,14,20,21-octamethyl-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosan-18-one is sourced from PubChem (CID 50900324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).